REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2q0n_1_A DATA FIRST_RESID 298 DATA SEQUENCE RVSHEQFRAA LQLVVDPGDP RSYLDNFIKI GEGSTGIVCI ATVRSSGKLV DATA SEQUENCE AVKKMDLRKQ QRRELLFNEV VIMRDYQHEN VVEMYNSYLV GDELWVVMEF DATA SEQUENCE LEGGALTDIV THTRMNEEQI AAVCLAVLQA LSVLHAQGVI HRDIKSDSIL DATA SEQUENCE LTHDGRVKLS DFGFCAQVSK EVPRRKXLVG TPYWMAPELI SRLPYGPEVD DATA SEQUENCE IWSLGIMVIE MVDGEPPYFN EPPLKAMKMI RDNLPPRLKN LHKVSPSLKG DATA SEQUENCE FLDRLLVRDP AQRATAAELL KHPFLAKAGP PASIVPLMRQ NRTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 298 R HA 0.000 nan 4.340 nan 0.000 0.208 298 R C 0.000 176.262 176.300 -0.063 0.000 0.893 298 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 298 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 299 V N 2.016 121.901 119.914 -0.048 0.000 3.051 299 V HA 0.529 4.648 4.120 -0.003 0.000 0.306 299 V C 0.641 176.702 176.094 -0.055 0.000 1.083 299 V CA 0.178 62.462 62.300 -0.027 0.000 1.104 299 V CB 1.474 33.305 31.823 0.013 0.000 1.027 299 V HN 0.864 nan 8.190 nan 0.000 0.483 300 S N 2.363 118.043 115.700 -0.032 0.000 2.584 300 S HA 0.168 4.636 4.470 -0.003 0.000 0.270 300 S C 0.978 175.583 174.600 0.008 0.000 1.346 300 S CA 0.038 58.209 58.200 -0.050 0.000 1.018 300 S CB 0.241 63.444 63.200 0.005 0.000 0.899 300 S HN 0.868 nan 8.310 nan 0.000 0.542 301 H N 1.351 120.466 119.070 0.076 0.000 2.387 301 H HA -0.081 4.473 4.556 -0.003 0.000 0.299 301 H C 1.868 177.277 175.328 0.136 0.000 1.099 301 H CA 2.231 58.350 56.048 0.119 0.000 1.315 301 H CB -0.340 29.471 29.762 0.081 0.000 1.380 301 H HN 0.746 nan 8.280 nan 0.000 0.513 302 E N 0.594 120.911 120.200 0.194 0.000 2.077 302 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 302 E C 2.381 179.037 176.600 0.093 0.000 0.989 302 E CA 0.972 57.445 56.400 0.122 0.000 0.800 302 E CB -0.175 29.572 29.700 0.078 0.000 0.746 302 E HN 0.508 nan 8.360 nan 0.000 0.452 303 Q N -0.759 119.092 119.800 0.085 0.000 2.083 303 Q HA -0.136 4.202 4.340 -0.003 0.000 0.198 303 Q C 1.946 177.976 176.000 0.050 0.000 0.969 303 Q CA 1.038 56.870 55.803 0.047 0.000 0.838 303 Q CB -0.184 28.573 28.738 0.031 0.000 0.900 303 Q HN 0.323 nan 8.270 nan 0.000 0.436 304 F N 1.239 121.192 119.950 0.004 0.000 2.095 304 F HA -0.204 4.322 4.527 -0.003 0.000 0.298 304 F C 2.420 178.250 175.800 0.049 0.000 1.104 304 F CA 1.923 59.929 58.000 0.010 0.000 1.232 304 F CB -0.220 38.806 39.000 0.042 0.000 0.987 304 F HN -0.024 nan 8.300 nan 0.000 0.475 305 R N 0.270 120.800 120.500 0.050 0.000 2.091 305 R HA -0.180 4.158 4.340 -0.003 0.000 0.238 305 R C 2.349 178.587 176.300 -0.102 0.000 1.136 305 R CA 1.375 57.461 56.100 -0.024 0.000 0.959 305 R CB -0.688 29.670 30.300 0.097 0.000 0.856 305 R HN 0.406 nan 8.270 nan 0.000 0.437 306 A N 0.584 123.365 122.820 -0.065 0.000 1.902 306 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 306 A C 2.327 179.859 177.584 -0.087 0.000 1.181 306 A CA 1.701 53.706 52.037 -0.053 0.000 0.623 306 A CB -0.706 18.279 19.000 -0.026 0.000 0.818 306 A HN 0.543 nan 8.150 nan 0.000 0.443 307 A N -0.579 122.143 122.820 -0.163 0.000 1.858 307 A HA -0.033 4.285 4.320 -0.003 0.000 0.216 307 A C 2.113 179.647 177.584 -0.085 0.000 1.190 307 A CA 1.732 53.663 52.037 -0.176 0.000 0.617 307 A CB -0.684 18.111 19.000 -0.342 0.000 0.827 307 A HN 0.589 nan 8.150 nan 0.000 0.443 308 L N -0.310 120.775 121.223 -0.230 0.000 2.042 308 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 308 L C 2.485 179.346 176.870 -0.015 0.000 1.076 308 L CA 2.287 57.088 54.840 -0.065 0.000 0.749 308 L CB -0.721 41.194 42.059 -0.240 0.000 0.893 308 L HN 0.511 nan 8.230 nan 0.000 0.432 309 Q N -0.471 119.304 119.800 -0.041 0.000 2.181 309 Q HA -0.206 4.132 4.340 -0.003 0.000 0.205 309 Q C 2.198 178.194 176.000 -0.006 0.000 0.980 309 Q CA 1.742 57.535 55.803 -0.016 0.000 0.862 309 Q CB -0.205 28.524 28.738 -0.015 0.000 0.905 309 Q HN 0.591 nan 8.270 nan 0.000 0.429 310 L N 0.108 121.335 121.223 0.006 0.000 2.275 310 L HA -0.139 4.199 4.340 -0.003 0.000 0.215 310 L C 2.304 179.179 176.870 0.008 0.000 1.119 310 L CA 0.901 55.749 54.840 0.013 0.000 0.790 310 L CB -0.281 41.797 42.059 0.031 0.000 0.919 310 L HN 0.142 nan 8.230 nan 0.000 0.443 311 V N -3.569 116.350 119.914 0.007 0.000 3.431 311 V HA 0.150 4.268 4.120 -0.003 0.000 0.253 311 V C 1.128 177.172 176.094 -0.083 0.000 1.184 311 V CA -0.100 62.170 62.300 -0.049 0.000 1.104 311 V CB -0.256 31.494 31.823 -0.122 0.000 0.799 311 V HN 0.090 nan 8.190 nan 0.000 0.462 312 V N -0.856 119.017 119.914 -0.069 0.000 3.036 312 V HA 0.460 4.578 4.120 -0.003 0.000 0.308 312 V C -0.054 175.967 176.094 -0.122 0.000 1.070 312 V CA -0.651 61.585 62.300 -0.107 0.000 1.056 312 V CB 0.757 32.535 31.823 -0.074 0.000 1.084 312 V HN 0.320 nan 8.190 nan 0.000 0.471 313 D N 2.703 122.966 120.400 -0.228 0.000 2.424 313 D HA 0.289 4.927 4.640 -0.003 0.000 0.244 313 D C -2.371 173.905 176.300 -0.040 0.000 1.134 313 D CA -0.465 53.421 54.000 -0.189 0.000 0.881 313 D CB 1.132 41.699 40.800 -0.389 0.000 1.191 313 D HN 0.541 nan 8.370 nan 0.000 0.445 314 P HA 0.267 nan 4.420 nan 0.000 0.270 314 P C 0.299 177.706 177.300 0.178 0.000 1.223 314 P CA 0.087 63.236 63.100 0.081 0.000 0.785 314 P CB 0.660 32.386 31.700 0.044 0.000 0.923 315 G N 0.539 109.413 108.800 0.123 0.000 2.498 315 G HA2 0.016 3.974 3.960 -0.003 0.000 0.651 315 G HA3 0.016 3.974 3.960 -0.003 0.000 0.651 315 G C -1.718 173.163 174.900 -0.031 0.000 1.284 315 G CA -0.684 44.453 45.100 0.061 0.000 0.950 315 G HN 0.612 nan 8.290 nan 0.000 0.511 316 D N 0.567 120.874 120.400 -0.155 0.000 2.381 316 D HA 0.562 5.200 4.640 -0.003 0.000 0.235 316 D C -0.738 175.320 176.300 -0.404 0.000 1.068 316 D CA -1.949 51.877 54.000 -0.290 0.000 0.832 316 D CB 1.932 42.609 40.800 -0.206 0.000 1.101 316 D HN 0.104 nan 8.370 nan 0.000 0.515 317 P HA -0.014 nan 4.420 nan 0.000 0.234 317 P C 0.800 178.034 177.300 -0.110 0.000 1.167 317 P CA 0.278 63.035 63.100 -0.570 0.000 0.763 317 P CB 0.437 31.758 31.700 -0.631 0.000 0.835 318 R N -0.096 120.348 120.500 -0.094 0.000 2.316 318 R HA 0.070 4.408 4.340 -0.003 0.000 0.202 318 R C 2.578 178.894 176.300 0.027 0.000 1.029 318 R CA 1.078 57.222 56.100 0.073 0.000 1.018 318 R CB -0.721 29.590 30.300 0.019 0.000 0.888 318 R HN 0.238 nan 8.270 nan 0.000 0.471 319 S N 0.051 115.724 115.700 -0.045 0.000 2.453 319 S HA -0.133 4.335 4.470 -0.003 0.000 0.231 319 S C 1.951 176.544 174.600 -0.011 0.000 1.005 319 S CA 1.295 59.477 58.200 -0.031 0.000 0.949 319 S CB -0.321 62.846 63.200 -0.054 0.000 0.774 319 S HN 0.550 nan 8.310 nan 0.000 0.510 320 Y N -0.287 120.008 120.300 -0.008 0.000 2.526 320 Y HA 0.706 5.254 4.550 -0.003 0.000 0.265 320 Y C 0.722 176.631 175.900 0.015 0.000 1.092 320 Y CA -0.560 57.541 58.100 0.001 0.000 1.277 320 Y CB 0.216 38.673 38.460 -0.005 0.000 1.228 320 Y HN 0.251 nan 8.280 nan 0.000 0.507 321 L N 2.371 123.629 121.223 0.059 0.000 2.346 321 L HA 0.607 4.945 4.340 -0.003 0.000 0.274 321 L C -1.303 175.598 176.870 0.052 0.000 1.007 321 L CA -1.121 53.723 54.840 0.007 0.000 0.818 321 L CB 2.182 44.267 42.059 0.043 0.000 1.284 321 L HN 0.640 nan 8.230 nan 0.000 0.424 322 D N 0.408 120.735 120.400 -0.122 0.000 2.752 322 D HA 0.227 4.865 4.640 -0.003 0.000 0.313 322 D C -0.593 175.592 176.300 -0.192 0.000 1.225 322 D CA -0.705 53.286 54.000 -0.014 0.000 0.976 322 D CB 0.706 41.532 40.800 0.043 0.000 1.443 322 D HN 0.454 nan 8.370 nan 0.000 0.515 323 N N -0.772 117.924 118.700 -0.006 0.000 2.727 323 N HA -0.177 4.561 4.740 -0.003 0.000 0.251 323 N C -1.008 174.446 175.510 -0.094 0.000 1.040 323 N CA 0.364 53.391 53.050 -0.038 0.000 0.712 323 N CB -1.559 36.875 38.487 -0.088 0.000 0.912 323 N HN 0.304 nan 8.380 nan 0.000 0.545 324 F N 0.684 120.617 119.950 -0.027 0.000 2.484 324 F HA 0.355 4.880 4.527 -0.003 0.000 0.360 324 F C 1.431 177.200 175.800 -0.052 0.000 1.101 324 F CA 0.086 58.056 58.000 -0.049 0.000 1.251 324 F CB 0.647 39.616 39.000 -0.052 0.000 1.132 324 F HN 0.033 nan 8.300 nan 0.000 0.570 325 I N 3.711 124.326 120.570 0.076 0.000 2.478 325 I HA 0.198 4.366 4.170 -0.003 0.000 0.287 325 I C -0.333 175.803 176.117 0.032 0.000 1.042 325 I CA -1.012 60.307 61.300 0.032 0.000 1.067 325 I CB 1.871 39.855 38.000 -0.026 0.000 1.233 325 I HN 0.463 nan 8.210 nan 0.000 0.431 326 K N 6.371 126.791 120.400 0.032 0.000 2.416 326 K HA 0.221 4.539 4.320 -0.003 0.000 0.283 326 K C 0.843 177.455 176.600 0.020 0.000 1.037 326 K CA 0.094 56.392 56.287 0.020 0.000 0.995 326 K CB 0.763 33.270 32.500 0.010 0.000 0.938 326 K HN 0.760 nan 8.250 nan 0.000 0.475 327 I N 0.198 120.784 120.570 0.026 0.000 4.181 327 I HA 0.397 4.565 4.170 -0.003 0.000 0.331 327 I C 0.477 176.614 176.117 0.034 0.000 1.312 327 I CA -0.371 60.952 61.300 0.038 0.000 1.146 327 I CB 1.022 39.063 38.000 0.069 0.000 1.074 327 I HN 0.565 nan 8.210 nan 0.000 0.402 328 G N 0.931 109.744 108.800 0.022 0.000 2.519 328 G HA2 0.292 4.250 3.960 -0.003 0.000 0.292 328 G HA3 0.292 4.250 3.960 -0.003 0.000 0.292 328 G C -1.803 173.101 174.900 0.007 0.000 1.507 328 G CA -0.593 44.517 45.100 0.017 0.000 0.806 328 G HN -0.023 nan 8.290 nan 0.000 0.523 329 E N 0.306 120.510 120.200 0.007 0.000 2.194 329 E HA 0.484 4.832 4.350 -0.003 0.000 0.284 329 E C 0.761 177.357 176.600 -0.006 0.000 1.035 329 E CA 0.019 56.421 56.400 0.003 0.000 0.836 329 E CB 1.745 31.452 29.700 0.011 0.000 1.070 329 E HN 0.662 nan 8.360 nan 0.000 0.401 330 G N 0.964 109.755 108.800 -0.015 0.000 2.641 330 G HA2 0.083 4.041 3.960 -0.003 0.000 0.239 330 G HA3 0.083 4.041 3.960 -0.003 0.000 0.239 330 G C 0.832 175.696 174.900 -0.059 0.000 1.402 330 G CA 0.158 45.235 45.100 -0.038 0.000 1.046 330 G HN 0.447 nan 8.290 nan 0.000 0.565 331 S N -1.969 113.662 115.700 -0.116 0.000 2.458 331 S HA -0.005 4.463 4.470 -0.003 0.000 0.223 331 S C 1.525 176.074 174.600 -0.085 0.000 1.019 331 S CA 1.700 59.775 58.200 -0.209 0.000 0.937 331 S CB -0.075 62.825 63.200 -0.499 0.000 0.788 331 S HN 0.917 nan 8.310 nan 0.000 0.511 332 T N -2.442 112.101 114.554 -0.017 0.000 3.332 332 T HA 0.659 5.007 4.350 -0.003 0.000 0.304 332 T C 0.454 175.187 174.700 0.054 0.000 0.971 332 T CA 0.075 62.214 62.100 0.065 0.000 0.954 332 T CB 0.487 69.429 68.868 0.123 0.000 1.175 332 T HN 0.667 nan 8.240 nan 0.000 0.519 333 G N 1.732 110.548 108.800 0.026 0.000 2.399 333 G HA2 0.462 4.420 3.960 -0.003 0.000 0.256 333 G HA3 0.462 4.420 3.960 -0.003 0.000 0.256 333 G C -1.743 173.157 174.900 -0.001 0.000 1.236 333 G CA -0.431 44.682 45.100 0.021 0.000 0.914 333 G HN 0.773 nan 8.290 nan 0.000 0.482 334 I N -1.702 118.857 120.570 -0.019 0.000 2.863 334 I HA 0.902 5.070 4.170 -0.003 0.000 0.311 334 I C -0.720 175.371 176.117 -0.043 0.000 1.026 334 I CA -1.373 59.909 61.300 -0.031 0.000 1.077 334 I CB 2.158 40.133 38.000 -0.041 0.000 1.262 334 I HN 0.356 nan 8.210 nan 0.000 0.461 335 V N 3.013 122.911 119.914 -0.026 0.000 2.588 335 V HA 0.494 4.612 4.120 -0.003 0.000 0.304 335 V C -0.341 175.751 176.094 -0.002 0.000 1.042 335 V CA -0.307 61.986 62.300 -0.013 0.000 0.877 335 V CB 1.454 33.284 31.823 0.013 0.000 0.996 335 V HN 1.004 nan 8.190 nan 0.000 0.425 336 C N 4.575 123.876 119.300 0.002 0.000 2.913 336 C HA 0.750 5.209 4.460 -0.003 0.000 0.322 336 C C -0.041 174.957 174.990 0.014 0.000 1.292 336 C CA -0.854 58.179 59.018 0.026 0.000 1.649 336 C CB 1.663 29.455 27.740 0.087 0.000 2.139 336 C HN 0.907 nan 8.230 nan 0.000 0.475 337 I N 0.371 120.915 120.570 -0.042 0.000 2.607 337 I HA 0.935 5.103 4.170 -0.003 0.000 0.305 337 I C -0.250 175.710 176.117 -0.261 0.000 0.995 337 I CA -0.289 60.917 61.300 -0.157 0.000 1.148 337 I CB 1.593 39.410 38.000 -0.305 0.000 1.323 337 I HN 0.749 nan 8.210 nan 0.000 0.461 338 A N 2.628 125.232 122.820 -0.360 0.000 2.587 338 A HA 0.781 5.100 4.320 -0.003 0.000 0.293 338 A C -0.477 176.890 177.584 -0.361 0.000 1.087 338 A CA -0.516 51.181 52.037 -0.567 0.000 0.692 338 A CB 1.622 19.996 19.000 -1.044 0.000 1.291 338 A HN 0.867 nan 8.150 nan 0.000 0.407 339 T N -0.817 113.545 114.554 -0.321 0.000 2.867 339 T HA 0.612 4.960 4.350 -0.003 0.000 0.282 339 T C -0.229 174.377 174.700 -0.155 0.000 1.000 339 T CA -0.616 61.367 62.100 -0.196 0.000 1.042 339 T CB 1.149 69.926 68.868 -0.152 0.000 0.973 339 T HN 0.746 nan 8.240 nan 0.000 0.465 340 V N 3.283 123.138 119.914 -0.099 0.000 2.488 340 V HA 0.471 4.590 4.120 -0.003 0.000 0.277 340 V C 2.175 178.235 176.094 -0.056 0.000 1.046 340 V CA 0.093 62.354 62.300 -0.064 0.000 0.986 340 V CB 0.099 31.892 31.823 -0.049 0.000 0.989 340 V HN 1.163 nan 8.190 nan 0.000 0.475 341 R N 3.948 124.424 120.500 -0.041 0.000 2.096 341 R HA -0.198 4.141 4.340 -0.003 0.000 0.240 341 R C 2.356 178.637 176.300 -0.031 0.000 1.139 341 R CA 2.237 58.318 56.100 -0.032 0.000 0.952 341 R CB -1.582 28.708 30.300 -0.017 0.000 0.854 341 R HN 0.935 nan 8.270 nan 0.000 0.436 342 S N -0.053 115.630 115.700 -0.029 0.000 2.428 342 S HA -0.135 4.333 4.470 -0.003 0.000 0.230 342 S C 2.112 176.693 174.600 -0.032 0.000 1.014 342 S CA 1.622 59.805 58.200 -0.027 0.000 0.957 342 S CB -0.085 63.100 63.200 -0.026 0.000 0.784 342 S HN 0.826 nan 8.310 nan 0.000 0.499 343 S N -0.378 115.299 115.700 -0.039 0.000 2.524 343 S HA 0.512 4.981 4.470 -0.003 0.000 0.222 343 S C 1.635 176.211 174.600 -0.041 0.000 1.040 343 S CA 0.468 58.644 58.200 -0.040 0.000 0.915 343 S CB -0.324 62.848 63.200 -0.047 0.000 0.831 343 S HN 1.428 nan 8.310 nan 0.000 0.492 344 G N 1.153 109.925 108.800 -0.047 0.000 2.153 344 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.252 344 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.252 344 G C 0.147 175.011 174.900 -0.061 0.000 0.994 344 G CA 0.483 45.551 45.100 -0.055 0.000 0.698 344 G HN 1.108 nan 8.290 nan 0.000 0.521 345 K N 0.194 120.561 120.400 -0.054 0.000 2.249 345 K HA 0.806 5.124 4.320 -0.003 0.000 0.280 345 K C 0.597 177.161 176.600 -0.060 0.000 1.033 345 K CA -0.350 55.911 56.287 -0.042 0.000 0.946 345 K CB 0.714 33.200 32.500 -0.023 0.000 1.005 345 K HN 0.613 nan 8.250 nan 0.000 0.469 346 L N 1.816 122.993 121.223 -0.077 0.000 2.417 346 L HA 0.498 4.836 4.340 -0.003 0.000 0.268 346 L C 0.431 177.295 176.870 -0.010 0.000 1.158 346 L CA -0.571 54.172 54.840 -0.162 0.000 0.819 346 L CB 1.344 43.145 42.059 -0.429 0.000 1.112 346 L HN 0.695 nan 8.230 nan 0.000 0.458 347 V N 0.041 119.941 119.914 -0.024 0.000 3.102 347 V HA 0.905 5.023 4.120 -0.003 0.000 0.312 347 V C -0.367 175.781 176.094 0.090 0.000 1.135 347 V CA -0.949 61.435 62.300 0.141 0.000 1.022 347 V CB 1.686 33.622 31.823 0.190 0.000 1.056 347 V HN 0.784 nan 8.190 nan 0.000 0.436 348 A N 1.408 124.338 122.820 0.183 0.000 2.312 348 A HA 0.889 5.207 4.320 -0.003 0.000 0.326 348 A C -0.617 177.030 177.584 0.105 0.000 1.172 348 A CA -0.675 51.453 52.037 0.152 0.000 0.821 348 A CB 1.428 20.547 19.000 0.199 0.000 1.166 348 A HN 1.466 nan 8.150 nan 0.000 0.493 349 V N 2.883 122.838 119.914 0.070 0.000 2.482 349 V HA 0.310 4.428 4.120 -0.003 0.000 0.295 349 V C -0.400 175.686 176.094 -0.013 0.000 1.026 349 V CA -0.697 61.641 62.300 0.064 0.000 0.856 349 V CB 1.534 33.406 31.823 0.082 0.000 1.001 349 V HN 0.917 nan 8.190 nan 0.000 0.424 350 K N 4.045 124.451 120.400 0.010 0.000 2.183 350 K HA 0.633 4.951 4.320 -0.003 0.000 0.274 350 K C -0.710 175.853 176.600 -0.061 0.000 1.009 350 K CA -0.614 55.662 56.287 -0.018 0.000 0.888 350 K CB 1.662 34.181 32.500 0.032 0.000 1.078 350 K HN 0.530 nan 8.250 nan 0.000 0.459 351 K N 3.640 123.961 120.400 -0.133 0.000 2.358 351 K HA 0.409 4.728 4.320 -0.003 0.000 0.260 351 K C -0.989 175.623 176.600 0.021 0.000 0.956 351 K CA -0.680 55.519 56.287 -0.146 0.000 0.834 351 K CB 1.419 33.670 32.500 -0.415 0.000 1.102 351 K HN 0.306 nan 8.250 nan 0.000 0.431 352 M N 1.772 121.450 119.600 0.131 0.000 2.259 352 M HA 0.193 4.672 4.480 -0.003 0.000 0.304 352 M C -0.764 175.631 176.300 0.159 0.000 1.019 352 M CA -0.621 54.757 55.300 0.129 0.000 0.922 352 M CB 1.674 34.356 32.600 0.137 0.000 1.600 352 M HN 0.355 nan 8.290 nan 0.000 0.433 353 D N 2.432 122.902 120.400 0.116 0.000 2.325 353 D HA 0.134 4.772 4.640 -0.003 0.000 0.251 353 D C 0.624 176.979 176.300 0.091 0.000 1.196 353 D CA -0.131 53.930 54.000 0.102 0.000 0.866 353 D CB 1.094 41.932 40.800 0.064 0.000 1.101 353 D HN 0.518 nan 8.370 nan 0.000 0.476 354 L N 4.384 125.674 121.223 0.111 0.000 2.129 354 L HA -0.146 4.193 4.340 -0.003 0.000 0.212 354 L C 2.300 179.175 176.870 0.009 0.000 1.087 354 L CA 1.561 56.475 54.840 0.124 0.000 0.757 354 L CB -0.336 41.843 42.059 0.200 0.000 0.896 354 L HN 0.416 nan 8.230 nan 0.000 0.434 355 R N -0.975 119.471 120.500 -0.091 0.000 2.297 355 R HA 0.042 4.381 4.340 -0.003 0.000 0.197 355 R C 0.928 177.198 176.300 -0.050 0.000 0.943 355 R CA 0.330 56.292 56.100 -0.229 0.000 1.038 355 R CB 0.023 30.164 30.300 -0.266 0.000 0.957 355 R HN 0.212 nan 8.270 nan 0.000 0.484 356 K N 0.628 121.029 120.400 0.002 0.000 2.726 356 K HA 0.150 4.468 4.320 -0.003 0.000 0.209 356 K C -0.407 176.218 176.600 0.042 0.000 1.082 356 K CA -0.096 56.206 56.287 0.026 0.000 1.081 356 K CB 0.881 33.397 32.500 0.027 0.000 0.830 356 K HN -0.063 nan 8.250 nan 0.000 0.470 357 Q N 0.356 120.179 119.800 0.039 0.000 2.316 357 Q HA 0.160 4.498 4.340 -0.003 0.000 0.264 357 Q C 1.014 177.021 176.000 0.013 0.000 0.987 357 Q CA -0.065 55.759 55.803 0.035 0.000 0.852 357 Q CB 1.677 30.424 28.738 0.016 0.000 1.287 357 Q HN 0.304 nan 8.270 nan 0.000 0.448 358 Q N 2.134 121.943 119.800 0.016 0.000 2.119 358 Q HA -0.099 4.240 4.340 -0.003 0.000 0.201 358 Q C 0.743 176.717 176.000 -0.044 0.000 0.972 358 Q CA 1.851 57.648 55.803 -0.011 0.000 0.847 358 Q CB 0.106 28.839 28.738 -0.009 0.000 0.903 358 Q HN 0.364 nan 8.270 nan 0.000 0.433 359 R N -0.368 120.104 120.500 -0.046 0.000 2.487 359 R HA 0.415 4.753 4.340 -0.003 0.000 0.288 359 R C 0.542 176.794 176.300 -0.080 0.000 1.394 359 R CA -0.341 55.717 56.100 -0.069 0.000 1.155 359 R CB 0.176 30.435 30.300 -0.069 0.000 1.156 359 R HN 0.415 nan 8.270 nan 0.000 0.553 360 R N 1.397 121.771 120.500 -0.210 0.000 2.120 360 R HA -0.129 4.210 4.340 -0.003 0.000 0.234 360 R C 1.801 177.977 176.300 -0.206 0.000 1.123 360 R CA 1.712 57.562 56.100 -0.417 0.000 0.975 360 R CB -0.103 29.524 30.300 -1.121 0.000 0.866 360 R HN 0.716 nan 8.270 nan 0.000 0.446 361 E N 1.606 121.769 120.200 -0.062 0.000 2.233 361 E HA -0.187 4.162 4.350 -0.003 0.000 0.199 361 E C 1.865 178.635 176.600 0.284 0.000 1.004 361 E CA 1.472 57.999 56.400 0.210 0.000 0.819 361 E CB -0.849 28.920 29.700 0.116 0.000 0.738 361 E HN 0.388 nan 8.360 nan 0.000 0.478 362 L N -0.559 120.772 121.223 0.180 0.000 2.131 362 L HA -0.116 4.222 4.340 -0.003 0.000 0.210 362 L C 2.831 179.854 176.870 0.255 0.000 1.092 362 L CA 1.041 56.003 54.840 0.204 0.000 0.759 362 L CB -0.338 41.828 42.059 0.178 0.000 0.903 362 L HN 0.342 nan 8.230 nan 0.000 0.435 363 L N -1.556 119.849 121.223 0.304 0.000 2.056 363 L HA -0.235 4.104 4.340 -0.003 0.000 0.207 363 L C 2.531 179.602 176.870 0.335 0.000 1.078 363 L CA 1.262 56.299 54.840 0.327 0.000 0.749 363 L CB -0.585 41.717 42.059 0.406 0.000 0.901 363 L HN 0.154 nan 8.230 nan 0.000 0.433 364 F N 1.487 121.609 119.950 0.286 0.000 2.102 364 F HA -0.212 4.314 4.527 -0.003 0.000 0.298 364 F C 2.376 178.259 175.800 0.138 0.000 1.105 364 F CA 1.588 59.697 58.000 0.181 0.000 1.239 364 F CB -0.261 38.865 39.000 0.210 0.000 0.991 364 F HN 0.101 nan 8.300 nan 0.000 0.474 365 N N 0.641 119.501 118.700 0.266 0.000 2.069 365 N HA -0.246 4.493 4.740 -0.003 0.000 0.191 365 N C 1.902 177.459 175.510 0.079 0.000 1.031 365 N CA 1.694 54.837 53.050 0.155 0.000 0.852 365 N CB -0.751 37.857 38.487 0.202 0.000 1.018 365 N HN 0.540 nan 8.380 nan 0.000 0.423 366 E N 0.558 120.825 120.200 0.111 0.000 2.051 366 E HA -0.126 4.222 4.350 -0.003 0.000 0.192 366 E C 1.730 178.331 176.600 0.003 0.000 0.991 366 E CA 1.054 57.511 56.400 0.096 0.000 0.799 366 E CB 0.099 29.877 29.700 0.130 0.000 0.748 366 E HN 0.044 nan 8.360 nan 0.000 0.449 367 V N 0.432 120.323 119.914 -0.038 0.000 2.295 367 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 367 V C 2.429 178.423 176.094 -0.166 0.000 1.049 367 V CA 1.528 63.765 62.300 -0.105 0.000 1.024 367 V CB -0.315 31.434 31.823 -0.124 0.000 0.648 367 V HN 0.224 nan 8.190 nan 0.000 0.447 368 V N -0.174 119.587 119.914 -0.254 0.000 2.343 368 V HA -0.208 3.910 4.120 -0.003 0.000 0.247 368 V C 2.310 178.361 176.094 -0.070 0.000 1.051 368 V CA 1.582 63.745 62.300 -0.228 0.000 1.036 368 V CB -0.538 31.081 31.823 -0.339 0.000 0.654 368 V HN 0.378 nan 8.190 nan 0.000 0.451 369 I N -0.691 119.886 120.570 0.012 0.000 2.315 369 I HA -0.161 4.007 4.170 -0.003 0.000 0.248 369 I C 2.382 178.478 176.117 -0.036 0.000 1.117 369 I CA 1.500 62.878 61.300 0.129 0.000 1.404 369 I CB -1.042 37.016 38.000 0.096 0.000 1.071 369 I HN 0.256 nan 8.210 nan 0.000 0.419 370 M N -0.366 119.151 119.600 -0.138 0.000 2.175 370 M HA -0.166 4.312 4.480 -0.003 0.000 0.264 370 M C 2.355 178.576 176.300 -0.132 0.000 1.063 370 M CA 1.295 56.485 55.300 -0.183 0.000 1.119 370 M CB -1.058 31.450 32.600 -0.154 0.000 1.377 370 M HN 0.241 nan 8.290 nan 0.000 0.415 371 R N 0.294 120.719 120.500 -0.125 0.000 2.075 371 R HA -0.149 4.189 4.340 -0.003 0.000 0.232 371 R C 0.933 177.134 176.300 -0.165 0.000 1.126 371 R CA 1.612 57.635 56.100 -0.129 0.000 0.963 371 R CB 0.123 30.341 30.300 -0.137 0.000 0.858 371 R HN 0.274 nan 8.270 nan 0.000 0.435 372 D N -1.495 118.764 120.400 -0.235 0.000 2.392 372 D HA 0.014 4.652 4.640 -0.003 0.000 0.206 372 D C -0.346 175.570 176.300 -0.641 0.000 1.046 372 D CA 0.618 54.338 54.000 -0.467 0.000 0.865 372 D CB 0.492 40.894 40.800 -0.664 0.000 0.969 372 D HN 0.239 nan 8.370 nan 0.000 0.509 373 Y N 1.220 121.483 120.300 -0.062 0.000 2.495 373 Y HA 0.327 4.875 4.550 -0.003 0.000 0.362 373 Y C -0.040 175.836 175.900 -0.040 0.000 0.956 373 Y CA -0.905 57.173 58.100 -0.036 0.000 1.127 373 Y CB 0.266 38.710 38.460 -0.027 0.000 1.173 373 Y HN -0.354 nan 8.280 nan 0.000 0.639 374 Q N 1.461 121.288 119.800 0.044 0.000 2.352 374 Q HA 0.236 4.574 4.340 -0.003 0.000 0.260 374 Q C -0.378 175.699 176.000 0.128 0.000 0.976 374 Q CA 0.332 56.160 55.803 0.042 0.000 0.881 374 Q CB 0.629 29.366 28.738 -0.002 0.000 1.235 374 Q HN 0.481 nan 8.270 nan 0.000 0.419 375 H N -0.044 119.030 119.070 0.008 0.000 3.046 375 H HA 0.071 4.625 4.556 -0.003 0.000 0.363 375 H C 0.021 175.357 175.328 0.013 0.000 1.203 375 H CA -0.037 56.024 56.048 0.022 0.000 1.169 375 H CB 1.895 31.681 29.762 0.041 0.000 1.851 375 H HN 0.610 nan 8.280 nan 0.000 0.546 376 E N 2.650 122.656 120.200 -0.323 0.000 2.267 376 E HA -0.155 4.194 4.350 -0.003 0.000 0.197 376 E C -0.041 176.597 176.600 0.064 0.000 0.998 376 E CA 1.917 58.241 56.400 -0.126 0.000 0.830 376 E CB -0.328 29.252 29.700 -0.202 0.000 0.751 376 E HN 0.699 nan 8.360 nan 0.000 0.491 377 N N -1.034 117.868 118.700 0.338 0.000 2.321 377 N HA 0.229 4.967 4.740 -0.003 0.000 0.242 377 N C -1.306 174.327 175.510 0.205 0.000 1.141 377 N CA -0.164 53.042 53.050 0.260 0.000 0.864 377 N CB 1.714 40.349 38.487 0.247 0.000 1.100 377 N HN 0.049 nan 8.380 nan 0.000 0.510 378 V N 0.916 120.951 119.914 0.201 0.000 2.588 378 V HA 0.304 4.423 4.120 -0.003 0.000 0.304 378 V C 0.330 176.468 176.094 0.074 0.000 1.042 378 V CA -1.030 61.362 62.300 0.154 0.000 0.877 378 V CB 2.205 34.105 31.823 0.128 0.000 0.996 378 V HN -0.160 nan 8.190 nan 0.000 0.425 379 V N 3.506 123.464 119.914 0.074 0.000 2.694 379 V HA 0.007 4.125 4.120 -0.003 0.000 0.306 379 V C 0.618 176.671 176.094 -0.067 0.000 1.054 379 V CA 0.347 62.650 62.300 0.004 0.000 1.161 379 V CB 0.806 32.646 31.823 0.028 0.000 0.916 379 V HN 0.979 nan 8.190 nan 0.000 0.490 380 E N 4.707 124.831 120.200 -0.127 0.000 2.227 380 E HA 0.354 4.702 4.350 -0.003 0.000 0.282 380 E C -0.288 176.127 176.600 -0.308 0.000 1.015 380 E CA -0.634 55.653 56.400 -0.188 0.000 0.823 380 E CB 1.024 30.612 29.700 -0.186 0.000 1.081 380 E HN 0.689 nan 8.360 nan 0.000 0.396 381 M N 5.911 125.387 119.600 -0.208 0.000 2.084 381 M HA 0.147 4.625 4.480 -0.003 0.000 0.351 381 M C -0.735 175.508 176.300 -0.095 0.000 1.240 381 M CA -0.443 54.755 55.300 -0.171 0.000 1.083 381 M CB 0.502 33.047 32.600 -0.091 0.000 1.593 381 M HN 0.707 nan 8.290 nan 0.000 0.463 382 Y N 2.893 123.209 120.300 0.027 0.000 2.184 382 Y HA 0.134 4.682 4.550 -0.003 0.000 0.290 382 Y C 0.901 176.803 175.900 0.004 0.000 1.129 382 Y CA 0.496 58.613 58.100 0.028 0.000 1.144 382 Y CB 0.041 38.538 38.460 0.063 0.000 0.995 382 Y HN 0.587 nan 8.280 nan 0.000 0.513 383 N N -1.413 117.384 118.700 0.162 0.000 2.823 383 N HA 0.357 5.095 4.740 -0.003 0.000 0.251 383 N C -1.449 173.987 175.510 -0.124 0.000 1.392 383 N CA -0.203 52.825 53.050 -0.036 0.000 0.864 383 N CB 2.399 40.886 38.487 0.001 0.000 1.481 383 N HN 0.000 nan 8.380 nan 0.000 0.508 384 S N -0.135 115.313 115.700 -0.419 0.000 2.564 384 S HA 0.813 5.281 4.470 -0.003 0.000 0.274 384 S C -1.767 172.464 174.600 -0.614 0.000 1.124 384 S CA -0.618 57.418 58.200 -0.274 0.000 0.869 384 S CB 1.681 64.822 63.200 -0.098 0.000 1.105 384 S HN 0.520 nan 8.310 nan 0.000 0.472 385 Y N -0.274 120.088 120.300 0.104 0.000 2.597 385 Y HA 0.596 5.145 4.550 -0.003 0.000 0.340 385 Y C -0.790 175.105 175.900 -0.008 0.000 1.097 385 Y CA -1.157 56.956 58.100 0.022 0.000 1.037 385 Y CB 1.571 40.011 38.460 -0.032 0.000 1.305 385 Y HN 0.662 nan 8.280 nan 0.000 0.463 386 L N 2.584 123.865 121.223 0.097 0.000 2.296 386 L HA 0.699 5.037 4.340 -0.003 0.000 0.286 386 L C -1.109 175.682 176.870 -0.132 0.000 1.023 386 L CA -0.982 53.862 54.840 0.006 0.000 0.812 386 L CB 1.415 43.487 42.059 0.021 0.000 1.223 386 L HN 0.367 nan 8.230 nan 0.000 0.421 387 V N 3.508 123.260 119.914 -0.269 0.000 2.325 387 V HA 0.556 4.674 4.120 -0.003 0.000 0.280 387 V C 0.816 176.804 176.094 -0.175 0.000 1.016 387 V CA 0.080 62.144 62.300 -0.394 0.000 0.818 387 V CB 0.512 31.762 31.823 -0.955 0.000 1.019 387 V HN 1.076 nan 8.190 nan 0.000 0.434 388 G N 4.740 113.478 108.800 -0.103 0.000 2.629 388 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.313 388 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.313 388 G C 0.356 175.257 174.900 0.002 0.000 1.217 388 G CA 0.718 45.796 45.100 -0.038 0.000 0.994 388 G HN 0.610 nan 8.290 nan 0.000 0.549 389 D N 2.685 123.101 120.400 0.027 0.000 2.395 389 D HA 0.280 4.919 4.640 -0.003 0.000 0.226 389 D C 0.578 176.937 176.300 0.098 0.000 1.146 389 D CA 0.377 54.408 54.000 0.053 0.000 0.830 389 D CB 0.240 41.052 40.800 0.021 0.000 0.958 389 D HN 0.544 nan 8.370 nan 0.000 0.501 390 E N 0.546 120.820 120.200 0.124 0.000 2.183 390 E HA 0.332 4.680 4.350 -0.003 0.000 0.271 390 E C -0.728 176.026 176.600 0.258 0.000 0.919 390 E CA -0.995 55.545 56.400 0.234 0.000 0.781 390 E CB 2.429 32.372 29.700 0.405 0.000 1.140 390 E HN -0.067 nan 8.360 nan 0.000 0.402 391 L N 3.671 125.085 121.223 0.317 0.000 2.265 391 L HA 0.355 4.694 4.340 -0.003 0.000 0.288 391 L C -1.609 175.587 176.870 0.543 0.000 1.058 391 L CA -0.261 54.778 54.840 0.332 0.000 0.809 391 L CB 0.158 42.374 42.059 0.262 0.000 1.179 391 L HN 0.455 nan 8.230 nan 0.000 0.429 392 W N 5.408 126.798 121.300 0.151 0.000 2.429 392 W HA 0.580 5.239 4.660 -0.003 0.000 0.314 392 W C -0.810 175.820 176.519 0.184 0.000 1.062 392 W CA -0.975 56.477 57.345 0.178 0.000 1.211 392 W CB 1.460 31.054 29.460 0.223 0.000 1.305 392 W HN 0.165 nan 8.180 nan 0.000 0.476 393 V N 4.831 124.939 119.914 0.323 0.000 2.357 393 V HA 0.356 4.474 4.120 -0.003 0.000 0.284 393 V C -0.270 175.948 176.094 0.207 0.000 1.018 393 V CA -1.081 61.345 62.300 0.210 0.000 0.841 393 V CB 1.358 33.256 31.823 0.125 0.000 0.991 393 V HN 0.212 nan 8.190 nan 0.000 0.437 394 V N 7.147 127.203 119.914 0.237 0.000 2.364 394 V HA 0.530 4.648 4.120 -0.003 0.000 0.272 394 V C 0.080 176.247 176.094 0.123 0.000 1.036 394 V CA -0.110 62.339 62.300 0.248 0.000 0.880 394 V CB 1.046 33.100 31.823 0.384 0.000 0.991 394 V HN 0.852 nan 8.190 nan 0.000 0.460 395 M N 3.155 122.782 119.600 0.045 0.000 2.727 395 M HA 0.493 4.972 4.480 -0.003 0.000 0.300 395 M C -0.027 176.145 176.300 -0.214 0.000 1.246 395 M CA -0.730 54.464 55.300 -0.177 0.000 0.835 395 M CB 2.098 34.640 32.600 -0.097 0.000 1.755 395 M HN 0.754 nan 8.290 nan 0.000 0.473 396 E N 0.754 120.666 120.200 -0.480 0.000 2.415 396 E HA 0.130 4.478 4.350 -0.003 0.000 0.262 396 E C -1.321 175.322 176.600 0.071 0.000 1.038 396 E CA -0.231 56.065 56.400 -0.173 0.000 0.921 396 E CB 0.669 30.256 29.700 -0.188 0.000 0.950 396 E HN 0.464 nan 8.360 nan 0.000 0.438 397 F N 3.334 123.312 119.950 0.046 0.000 2.411 397 F HA 0.329 4.855 4.527 -0.003 0.000 0.350 397 F C -1.052 174.772 175.800 0.040 0.000 1.114 397 F CA -0.935 57.085 58.000 0.034 0.000 1.135 397 F CB 0.595 39.618 39.000 0.038 0.000 1.120 397 F HN 0.383 nan 8.300 nan 0.000 0.495 398 L N 7.237 128.081 121.223 -0.633 0.000 2.276 398 L HA 0.325 4.663 4.340 -0.003 0.000 0.286 398 L C 0.929 177.410 176.870 -0.649 0.000 1.024 398 L CA -0.250 54.329 54.840 -0.436 0.000 0.826 398 L CB 1.535 43.451 42.059 -0.239 0.000 1.211 398 L HN 0.677 nan 8.230 nan 0.000 0.422 399 E N 2.387 122.367 120.200 -0.367 0.000 2.274 399 E HA -0.095 4.253 4.350 -0.003 0.000 0.194 399 E C 1.859 178.381 176.600 -0.130 0.000 0.996 399 E CA 0.848 57.112 56.400 -0.226 0.000 0.840 399 E CB 0.203 29.924 29.700 0.035 0.000 0.772 399 E HN 0.948 nan 8.360 nan 0.000 0.491 400 G N 0.863 109.594 108.800 -0.116 0.000 2.598 400 G HA2 0.123 4.081 3.960 -0.003 0.000 0.215 400 G HA3 0.123 4.081 3.960 -0.003 0.000 0.215 400 G C 0.869 175.713 174.900 -0.093 0.000 1.131 400 G CA 0.301 45.353 45.100 -0.080 0.000 0.785 400 G HN 0.460 nan 8.290 nan 0.000 0.539 401 G N -0.635 108.079 108.800 -0.144 0.000 2.645 401 G HA2 0.280 4.238 3.960 -0.003 0.000 0.239 401 G HA3 0.280 4.238 3.960 -0.003 0.000 0.239 401 G C 0.221 175.071 174.900 -0.083 0.000 1.331 401 G CA -0.121 44.913 45.100 -0.111 0.000 0.890 401 G HN 1.370 nan 8.290 nan 0.000 0.572 402 A N -1.250 121.537 122.820 -0.055 0.000 2.293 402 A HA 0.737 5.055 4.320 -0.003 0.000 0.302 402 A C 1.406 178.971 177.584 -0.031 0.000 1.119 402 A CA 0.478 52.488 52.037 -0.046 0.000 0.823 402 A CB 1.306 20.283 19.000 -0.038 0.000 1.097 402 A HN 2.013 nan 8.150 nan 0.000 0.491 403 L N 2.016 123.219 121.223 -0.035 0.000 2.127 403 L HA -0.109 4.229 4.340 -0.003 0.000 0.211 403 L C 2.293 179.165 176.870 0.003 0.000 1.089 403 L CA 2.845 57.673 54.840 -0.020 0.000 0.757 403 L CB -0.856 41.187 42.059 -0.028 0.000 0.899 403 L HN 0.844 nan 8.230 nan 0.000 0.434 404 T N -0.934 113.621 114.554 0.002 0.000 2.685 404 T HA -0.269 4.079 4.350 -0.003 0.000 0.268 404 T C 1.540 176.286 174.700 0.076 0.000 1.034 404 T CA 1.767 63.887 62.100 0.033 0.000 1.149 404 T CB -0.465 68.419 68.868 0.028 0.000 0.860 404 T HN 0.469 nan 8.240 nan 0.000 0.449 405 D N 0.372 120.817 120.400 0.075 0.000 2.178 405 D HA -0.006 4.632 4.640 -0.003 0.000 0.202 405 D C 1.922 178.323 176.300 0.168 0.000 0.974 405 D CA 0.641 54.720 54.000 0.133 0.000 0.841 405 D CB -0.231 40.584 40.800 0.024 0.000 0.953 405 D HN 0.394 nan 8.370 nan 0.000 0.478 406 I N -0.044 120.573 120.570 0.078 0.000 2.193 406 I HA -0.193 3.975 4.170 -0.003 0.000 0.240 406 I C 2.505 178.668 176.117 0.077 0.000 1.084 406 I CA 0.955 62.295 61.300 0.066 0.000 1.365 406 I CB -0.373 37.640 38.000 0.021 0.000 1.064 406 I HN 0.036 nan 8.210 nan 0.000 0.410 407 V N -1.043 118.901 119.914 0.049 0.000 2.594 407 V HA -0.195 3.923 4.120 -0.003 0.000 0.253 407 V C 2.259 178.357 176.094 0.007 0.000 1.069 407 V CA 2.189 64.501 62.300 0.020 0.000 1.082 407 V CB -1.633 30.194 31.823 0.006 0.000 0.680 407 V HN 0.627 nan 8.190 nan 0.000 0.469 408 T N -3.448 111.121 114.554 0.024 0.000 3.081 408 T HA 0.086 4.435 4.350 -0.003 0.000 0.255 408 T C 1.384 175.950 174.700 -0.222 0.000 1.113 408 T CA 1.249 63.303 62.100 -0.077 0.000 1.082 408 T CB -0.421 68.396 68.868 -0.084 0.000 0.939 408 T HN 0.664 nan 8.240 nan 0.000 0.506 409 H N -0.407 118.665 119.070 0.005 0.000 3.058 409 H HA 0.471 5.026 4.556 -0.003 0.000 0.258 409 H C 0.640 175.968 175.328 0.000 0.000 1.015 409 H CA 0.324 56.375 56.048 0.005 0.000 1.210 409 H CB 1.294 31.060 29.762 0.006 0.000 1.481 409 H HN 0.340 nan 8.280 nan 0.000 0.492 410 T N -0.516 114.095 114.554 0.097 0.000 2.731 410 T HA 0.458 4.807 4.350 -0.003 0.000 0.300 410 T C -1.424 173.289 174.700 0.021 0.000 1.283 410 T CA -0.742 61.389 62.100 0.051 0.000 1.005 410 T CB 1.247 70.147 68.868 0.052 0.000 1.420 410 T HN -0.091 nan 8.240 nan 0.000 0.503 411 R N 1.552 122.057 120.500 0.008 0.000 2.343 411 R HA 0.626 4.964 4.340 -0.003 0.000 0.320 411 R C -0.096 176.201 176.300 -0.006 0.000 0.956 411 R CA -0.554 55.543 56.100 -0.005 0.000 0.836 411 R CB 0.835 31.127 30.300 -0.013 0.000 1.151 411 R HN 0.656 nan 8.270 nan 0.000 0.450 412 M N 2.583 122.179 119.600 -0.008 0.000 2.255 412 M HA 0.311 4.789 4.480 -0.003 0.000 0.336 412 M C 0.750 177.045 176.300 -0.009 0.000 1.135 412 M CA -0.411 54.885 55.300 -0.007 0.000 1.145 412 M CB 0.683 33.280 32.600 -0.004 0.000 1.473 412 M HN 0.727 nan 8.290 nan 0.000 0.462 413 N N 0.584 119.278 118.700 -0.010 0.000 2.447 413 N HA 0.141 4.880 4.740 -0.003 0.000 0.271 413 N C -0.000 175.513 175.510 0.005 0.000 1.226 413 N CA -0.469 52.576 53.050 -0.008 0.000 0.980 413 N CB 0.488 38.966 38.487 -0.015 0.000 1.206 413 N HN 0.622 nan 8.380 nan 0.000 0.558 414 E N -0.640 119.571 120.200 0.019 0.000 2.208 414 E HA -0.114 4.235 4.350 -0.003 0.000 0.193 414 E C 0.937 177.509 176.600 -0.047 0.000 0.988 414 E CA 0.770 57.213 56.400 0.072 0.000 0.828 414 E CB -0.040 29.750 29.700 0.150 0.000 0.763 414 E HN 0.661 nan 8.360 nan 0.000 0.478 415 E N 0.940 121.091 120.200 -0.083 0.000 2.110 415 E HA -0.207 4.142 4.350 -0.003 0.000 0.193 415 E C 2.088 178.613 176.600 -0.125 0.000 0.988 415 E CA 0.888 57.205 56.400 -0.138 0.000 0.804 415 E CB -0.008 29.633 29.700 -0.100 0.000 0.745 415 E HN 0.297 nan 8.360 nan 0.000 0.458 416 Q N 0.426 120.182 119.800 -0.072 0.000 2.083 416 Q HA -0.097 4.241 4.340 -0.003 0.000 0.198 416 Q C 2.302 178.275 176.000 -0.047 0.000 0.969 416 Q CA 0.948 56.717 55.803 -0.056 0.000 0.838 416 Q CB -0.042 28.676 28.738 -0.034 0.000 0.900 416 Q HN 0.304 nan 8.270 nan 0.000 0.436 417 I N 0.770 121.332 120.570 -0.012 0.000 2.163 417 I HA -0.309 3.859 4.170 -0.003 0.000 0.243 417 I C 2.426 178.543 176.117 0.001 0.000 1.085 417 I CA 1.088 62.414 61.300 0.043 0.000 1.347 417 I CB -0.428 37.654 38.000 0.137 0.000 1.044 417 I HN 0.184 nan 8.210 nan 0.000 0.408 418 A N 0.697 123.405 122.820 -0.186 0.000 1.933 418 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 418 A C 2.555 179.989 177.584 -0.250 0.000 1.175 418 A CA 1.827 53.587 52.037 -0.462 0.000 0.628 418 A CB -0.832 17.570 19.000 -0.997 0.000 0.814 418 A HN 0.445 nan 8.150 nan 0.000 0.444 419 A N -0.509 122.206 122.820 -0.174 0.000 1.883 419 A HA -0.056 4.262 4.320 -0.003 0.000 0.217 419 A C 2.257 179.800 177.584 -0.068 0.000 1.186 419 A CA 1.966 53.935 52.037 -0.112 0.000 0.624 419 A CB -1.008 17.937 19.000 -0.091 0.000 0.822 419 A HN 0.404 nan 8.150 nan 0.000 0.444 420 V N -0.823 119.062 119.914 -0.048 0.000 2.295 420 V HA -0.322 3.796 4.120 -0.003 0.000 0.246 420 V C 2.699 178.792 176.094 -0.002 0.000 1.049 420 V CA 2.071 64.358 62.300 -0.022 0.000 1.024 420 V CB -1.114 30.703 31.823 -0.011 0.000 0.648 420 V HN 0.724 nan 8.190 nan 0.000 0.447 421 C N -0.397 118.914 119.300 0.019 0.000 2.413 421 C HA -0.165 4.294 4.460 -0.003 0.000 0.276 421 C C 2.669 177.693 174.990 0.056 0.000 1.236 421 C CA 1.221 60.286 59.018 0.079 0.000 1.735 421 C CB -1.145 26.682 27.740 0.146 0.000 2.031 421 C HN 0.628 nan 8.230 nan 0.000 0.474 422 L N 1.981 123.200 121.223 -0.006 0.000 2.012 422 L HA -0.089 4.250 4.340 -0.003 0.000 0.210 422 L C 2.564 179.442 176.870 0.014 0.000 1.073 422 L CA 2.520 57.358 54.840 -0.003 0.000 0.748 422 L CB -0.979 41.049 42.059 -0.052 0.000 0.891 422 L HN 0.275 nan 8.230 nan 0.000 0.431 423 A N -1.203 121.619 122.820 0.003 0.000 1.898 423 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 423 A C 2.254 179.841 177.584 0.005 0.000 1.181 423 A CA 1.923 53.970 52.037 0.017 0.000 0.620 423 A CB -1.122 17.882 19.000 0.008 0.000 0.819 423 A HN 0.319 nan 8.150 nan 0.000 0.442 424 V N 0.158 120.065 119.914 -0.012 0.000 2.295 424 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 424 V C 2.568 178.624 176.094 -0.064 0.000 1.049 424 V CA 2.017 64.289 62.300 -0.046 0.000 1.024 424 V CB -0.797 31.000 31.823 -0.044 0.000 0.648 424 V HN 0.567 nan 8.190 nan 0.000 0.447 425 L N -0.664 120.552 121.223 -0.012 0.000 2.083 425 L HA -0.243 4.095 4.340 -0.003 0.000 0.209 425 L C 2.685 179.530 176.870 -0.042 0.000 1.083 425 L CA 1.562 56.396 54.840 -0.010 0.000 0.752 425 L CB -0.563 41.541 42.059 0.075 0.000 0.899 425 L HN 0.391 nan 8.230 nan 0.000 0.433 426 Q N -0.411 119.379 119.800 -0.017 0.000 2.050 426 Q HA -0.212 4.126 4.340 -0.003 0.000 0.202 426 Q C 2.466 178.348 176.000 -0.196 0.000 0.980 426 Q CA 1.702 57.508 55.803 0.005 0.000 0.840 426 Q CB -0.280 28.527 28.738 0.116 0.000 0.898 426 Q HN 0.577 nan 8.270 nan 0.000 0.424 427 A N 0.978 123.575 122.820 -0.372 0.000 1.858 427 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 427 A C 2.093 179.445 177.584 -0.386 0.000 1.190 427 A CA 1.266 52.905 52.037 -0.665 0.000 0.617 427 A CB -0.869 17.926 19.000 -0.341 0.000 0.827 427 A HN 0.302 nan 8.150 nan 0.000 0.443 428 L N 0.585 121.625 121.223 -0.306 0.000 2.042 428 L HA -0.233 4.106 4.340 -0.003 0.000 0.210 428 L C 3.075 179.680 176.870 -0.443 0.000 1.076 428 L CA 1.700 56.253 54.840 -0.478 0.000 0.749 428 L CB -0.703 41.033 42.059 -0.538 0.000 0.893 428 L HN 0.666 nan 8.230 nan 0.000 0.432 429 S N -0.501 115.073 115.700 -0.210 0.000 2.374 429 S HA -0.175 4.293 4.470 -0.003 0.000 0.227 429 S C 1.886 176.475 174.600 -0.019 0.000 1.037 429 S CA 1.562 59.725 58.200 -0.060 0.000 1.024 429 S CB -0.900 62.300 63.200 -0.001 0.000 0.861 429 S HN 0.192 nan 8.310 nan 0.000 0.456 430 V N 1.912 121.796 119.914 -0.050 0.000 2.379 430 V HA -0.017 4.101 4.120 -0.003 0.000 0.245 430 V C 2.589 178.697 176.094 0.022 0.000 1.044 430 V CA 1.585 63.901 62.300 0.026 0.000 1.036 430 V CB -0.811 31.066 31.823 0.089 0.000 0.664 430 V HN 0.436 nan 8.190 nan 0.000 0.453 431 L N -0.734 120.466 121.223 -0.037 0.000 2.027 431 L HA -0.184 4.155 4.340 -0.003 0.000 0.206 431 L C 2.526 179.438 176.870 0.070 0.000 1.074 431 L CA 1.922 56.755 54.840 -0.011 0.000 0.745 431 L CB -0.856 41.218 42.059 0.026 0.000 0.898 431 L HN 0.416 nan 8.230 nan 0.000 0.433 432 H N -0.596 118.471 119.070 -0.005 0.000 2.387 432 H HA -0.159 4.395 4.556 -0.003 0.000 0.299 432 H C 2.308 177.636 175.328 -0.001 0.000 1.099 432 H CA 0.656 56.706 56.048 0.004 0.000 1.315 432 H CB 0.047 29.821 29.762 0.021 0.000 1.380 432 H HN 0.421 nan 8.280 nan 0.000 0.513 433 A N 0.825 123.725 122.820 0.133 0.000 2.024 433 A HA -0.173 4.146 4.320 -0.003 0.000 0.220 433 A C 1.966 179.583 177.584 0.056 0.000 1.164 433 A CA 1.330 53.417 52.037 0.084 0.000 0.643 433 A CB -0.033 19.015 19.000 0.079 0.000 0.806 433 A HN 0.327 nan 8.150 nan 0.000 0.451 434 Q N -1.591 118.222 119.800 0.020 0.000 2.280 434 Q HA 0.236 4.574 4.340 -0.003 0.000 0.201 434 Q C 1.140 177.093 176.000 -0.079 0.000 0.890 434 Q CA 0.670 56.453 55.803 -0.034 0.000 0.947 434 Q CB 0.154 28.807 28.738 -0.142 0.000 1.081 434 Q HN 0.966 nan 8.270 nan 0.000 0.502 435 G N 0.177 108.962 108.800 -0.026 0.000 2.159 435 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.256 435 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.256 435 G C 0.186 175.071 174.900 -0.024 0.000 0.977 435 G CA 0.271 45.359 45.100 -0.020 0.000 0.652 435 G HN 0.241 nan 8.290 nan 0.000 0.531 436 V N 1.764 121.652 119.914 -0.044 0.000 2.530 436 V HA 0.548 4.666 4.120 -0.003 0.000 0.282 436 V C 0.778 176.969 176.094 0.161 0.000 1.048 436 V CA -0.148 62.154 62.300 0.004 0.000 0.997 436 V CB 1.390 33.163 31.823 -0.085 0.000 0.987 436 V HN 0.319 nan 8.190 nan 0.000 0.477 437 I N 4.314 124.977 120.570 0.156 0.000 2.378 437 I HA 0.347 4.515 4.170 -0.003 0.000 0.291 437 I C 1.169 177.408 176.117 0.204 0.000 0.992 437 I CA -0.609 60.807 61.300 0.194 0.000 1.154 437 I CB 1.409 39.496 38.000 0.146 0.000 1.315 437 I HN 0.691 nan 8.210 nan 0.000 0.448 438 H N 7.259 126.388 119.070 0.100 0.000 2.333 438 H HA 0.044 4.598 4.556 -0.003 0.000 0.302 438 H C 0.860 176.188 175.328 0.001 0.000 1.075 438 H CA 1.725 57.739 56.048 -0.057 0.000 1.348 438 H CB 0.477 30.098 29.762 -0.235 0.000 1.393 438 H HN 0.629 nan 8.280 nan 0.000 0.509 439 R N -0.429 120.207 120.500 0.226 0.000 3.892 439 R HA -0.168 4.170 4.340 -0.003 0.000 0.441 439 R C -0.618 175.823 176.300 0.234 0.000 1.052 439 R CA 1.075 57.281 56.100 0.176 0.000 1.190 439 R CB -1.676 28.705 30.300 0.135 0.000 1.808 439 R HN 0.340 nan 8.270 nan 0.000 0.538 440 D N 0.245 120.869 120.400 0.375 0.000 3.078 440 D HA 0.194 4.832 4.640 -0.003 0.000 0.363 440 D C -0.428 175.910 176.300 0.063 0.000 1.391 440 D CA -0.287 53.839 54.000 0.210 0.000 0.754 440 D CB 0.347 41.191 40.800 0.073 0.000 1.238 440 D HN 0.034 nan 8.370 nan 0.000 0.500 441 I N 2.343 122.887 120.570 -0.045 0.000 2.533 441 I HA 0.228 4.396 4.170 -0.003 0.000 0.284 441 I C 0.663 176.608 176.117 -0.285 0.000 1.109 441 I CA 0.419 61.569 61.300 -0.250 0.000 1.412 441 I CB 0.083 37.981 38.000 -0.169 0.000 1.396 441 I HN 0.253 nan 8.210 nan 0.000 0.543 442 K N 2.042 122.204 120.400 -0.398 0.000 2.772 442 K HA 0.201 4.519 4.320 -0.003 0.000 0.292 442 K C 0.281 176.686 176.600 -0.326 0.000 1.049 442 K CA -0.484 55.431 56.287 -0.620 0.000 0.846 442 K CB 0.445 31.993 32.500 -1.587 0.000 1.514 442 K HN 0.298 nan 8.250 nan 0.000 0.373 443 S N -0.276 115.319 115.700 -0.176 0.000 2.419 443 S HA -0.178 4.290 4.470 -0.003 0.000 0.233 443 S C 0.815 175.339 174.600 -0.126 0.000 1.016 443 S CA 1.902 60.048 58.200 -0.091 0.000 0.974 443 S CB -0.654 62.543 63.200 -0.006 0.000 0.786 443 S HN 0.634 nan 8.310 nan 0.000 0.492 444 D N 1.885 122.170 120.400 -0.192 0.000 2.218 444 D HA -0.002 4.636 4.640 -0.003 0.000 0.204 444 D C 1.569 177.785 176.300 -0.139 0.000 0.976 444 D CA 1.279 55.188 54.000 -0.151 0.000 0.853 444 D CB -0.388 40.303 40.800 -0.183 0.000 0.939 444 D HN 0.451 nan 8.370 nan 0.000 0.481 445 S N -0.234 115.361 115.700 -0.176 0.000 2.575 445 S HA 0.111 4.579 4.470 -0.003 0.000 0.215 445 S C 0.405 174.934 174.600 -0.118 0.000 0.966 445 S CA -0.096 58.020 58.200 -0.139 0.000 0.911 445 S CB 0.433 63.520 63.200 -0.189 0.000 0.780 445 S HN 0.132 nan 8.310 nan 0.000 0.514 446 I N 2.816 123.320 120.570 -0.110 0.000 2.328 446 I HA 0.408 4.576 4.170 -0.003 0.000 0.287 446 I C -0.222 175.857 176.117 -0.062 0.000 1.012 446 I CA -0.721 60.529 61.300 -0.082 0.000 1.195 446 I CB 0.499 38.452 38.000 -0.078 0.000 1.350 446 I HN 0.038 nan 8.210 nan 0.000 0.464 447 L N 6.420 127.612 121.223 -0.051 0.000 2.334 447 L HA 0.630 4.969 4.340 -0.003 0.000 0.270 447 L C -0.403 176.429 176.870 -0.063 0.000 1.018 447 L CA -0.822 53.980 54.840 -0.063 0.000 0.811 447 L CB 1.947 43.964 42.059 -0.070 0.000 1.271 447 L HN 0.313 nan 8.230 nan 0.000 0.443 448 L N 0.715 121.890 121.223 -0.080 0.000 2.386 448 L HA 0.459 4.798 4.340 -0.003 0.000 0.271 448 L C 0.304 177.122 176.870 -0.088 0.000 0.993 448 L CA -0.660 54.135 54.840 -0.075 0.000 0.819 448 L CB 2.225 44.244 42.059 -0.067 0.000 1.294 448 L HN 0.680 nan 8.230 nan 0.000 0.414 449 T N -3.174 111.330 114.554 -0.082 0.000 2.766 449 T HA 0.066 4.414 4.350 -0.003 0.000 0.295 449 T C 1.273 175.919 174.700 -0.090 0.000 1.024 449 T CA 0.228 62.283 62.100 -0.074 0.000 1.018 449 T CB 0.567 69.375 68.868 -0.100 0.000 1.002 449 T HN 0.808 nan 8.240 nan 0.000 0.532 450 H N -0.060 118.984 119.070 -0.042 0.000 2.456 450 H HA -0.018 4.536 4.556 -0.003 0.000 0.296 450 H C 1.176 176.492 175.328 -0.021 0.000 1.079 450 H CA 1.538 57.569 56.048 -0.028 0.000 1.322 450 H CB -0.317 29.440 29.762 -0.008 0.000 1.388 450 H HN 0.703 nan 8.280 nan 0.000 0.538 451 D N -0.660 119.330 120.400 -0.685 0.000 2.388 451 D HA 0.148 4.786 4.640 -0.003 0.000 0.221 451 D C 1.400 177.568 176.300 -0.220 0.000 1.133 451 D CA 0.190 53.943 54.000 -0.412 0.000 0.831 451 D CB -0.156 40.359 40.800 -0.476 0.000 0.962 451 D HN 0.666 nan 8.370 nan 0.000 0.502 452 G N 0.871 109.567 108.800 -0.172 0.000 2.141 452 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.242 452 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.242 452 G C 0.095 174.940 174.900 -0.093 0.000 0.982 452 G CA -0.395 44.641 45.100 -0.106 0.000 0.662 452 G HN 0.416 nan 8.290 nan 0.000 0.527 453 R N -0.200 120.238 120.500 -0.105 0.000 2.390 453 R HA 0.488 4.826 4.340 -0.003 0.000 0.291 453 R C 0.464 176.733 176.300 -0.051 0.000 1.070 453 R CA -0.572 55.486 56.100 -0.070 0.000 1.014 453 R CB 1.572 31.832 30.300 -0.067 0.000 1.007 453 R HN 0.066 nan 8.270 nan 0.000 0.466 454 V N 4.367 124.262 119.914 -0.032 0.000 2.555 454 V HA 0.079 4.198 4.120 -0.003 0.000 0.286 454 V C 0.180 176.274 176.094 0.000 0.000 1.044 454 V CA 0.279 62.566 62.300 -0.021 0.000 1.026 454 V CB 0.859 32.673 31.823 -0.016 0.000 0.981 454 V HN 0.594 nan 8.190 nan 0.000 0.480 455 K N 5.083 125.482 120.400 -0.002 0.000 2.535 455 K HA 0.371 4.689 4.320 -0.003 0.000 0.253 455 K C -0.925 175.697 176.600 0.036 0.000 0.953 455 K CA -0.970 55.333 56.287 0.027 0.000 0.863 455 K CB 2.166 34.675 32.500 0.015 0.000 1.111 455 K HN 0.466 nan 8.250 nan 0.000 0.431 456 L N 1.958 123.220 121.223 0.065 0.000 2.499 456 L HA 0.118 4.457 4.340 -0.003 0.000 0.273 456 L C 0.168 177.177 176.870 0.233 0.000 1.195 456 L CA 0.996 55.875 54.840 0.065 0.000 0.882 456 L CB 0.663 42.752 42.059 0.049 0.000 1.133 456 L HN 0.662 nan 8.230 nan 0.000 0.483 457 S N 2.342 118.137 115.700 0.158 0.000 2.811 457 S HA 0.577 5.045 4.470 -0.003 0.000 0.311 457 S C -1.197 173.543 174.600 0.233 0.000 1.152 457 S CA -0.398 57.946 58.200 0.240 0.000 0.864 457 S CB 0.904 64.158 63.200 0.090 0.000 1.226 457 S HN 0.766 nan 8.310 nan 0.000 0.541 458 D N 0.445 120.969 120.400 0.207 0.000 2.760 458 D HA -0.145 4.493 4.640 -0.003 0.000 0.244 458 D C -0.325 175.927 176.300 -0.080 0.000 1.123 458 D CA 0.676 54.715 54.000 0.064 0.000 0.719 458 D CB -1.646 39.136 40.800 -0.030 0.000 1.045 458 D HN 0.450 nan 8.370 nan 0.000 0.426 459 F N -0.266 119.625 119.950 -0.098 0.000 2.725 459 F HA 0.200 4.725 4.527 -0.003 0.000 0.303 459 F C 2.411 178.146 175.800 -0.108 0.000 1.167 459 F CA 0.306 58.181 58.000 -0.208 0.000 1.403 459 F CB 0.324 39.279 39.000 -0.074 0.000 1.077 459 F HN 0.295 nan 8.300 nan 0.000 0.537 460 G N -0.328 108.490 108.800 0.030 0.000 2.501 460 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.220 460 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.220 460 G C 1.104 176.171 174.900 0.279 0.000 1.114 460 G CA 0.615 45.769 45.100 0.090 0.000 0.757 460 G HN 0.294 nan 8.290 nan 0.000 0.559 461 F N 0.698 120.601 119.950 -0.078 0.000 2.654 461 F HA 0.278 4.803 4.527 -0.003 0.000 0.303 461 F C 1.670 177.436 175.800 -0.055 0.000 1.099 461 F CA -2.028 55.939 58.000 -0.055 0.000 1.270 461 F CB -0.780 38.180 39.000 -0.067 0.000 1.024 461 F HN 0.172 nan 8.300 nan 0.000 0.548 462 C N 0.567 119.934 119.300 0.111 0.000 2.563 462 C HA 0.871 5.330 4.460 -0.003 0.000 0.358 462 C C 0.490 175.556 174.990 0.127 0.000 1.336 462 C CA -0.345 58.727 59.018 0.090 0.000 2.454 462 C CB 0.450 28.284 27.740 0.158 0.000 2.448 462 C HN 0.477 nan 8.230 nan 0.000 0.670 463 A N 1.199 124.092 122.820 0.123 0.000 2.566 463 A HA 0.784 5.102 4.320 -0.003 0.000 0.292 463 A C -1.125 176.511 177.584 0.087 0.000 1.112 463 A CA -0.492 51.608 52.037 0.105 0.000 0.707 463 A CB 1.457 20.511 19.000 0.089 0.000 1.302 463 A HN 1.037 nan 8.150 nan 0.000 0.409 464 Q N 0.413 120.254 119.800 0.068 0.000 2.304 464 Q HA 0.579 4.918 4.340 -0.003 0.000 0.270 464 Q C -1.041 174.974 176.000 0.025 0.000 1.035 464 Q CA -0.738 55.087 55.803 0.038 0.000 0.781 464 Q CB 2.007 30.770 28.738 0.042 0.000 1.261 464 Q HN 1.114 nan 8.270 nan 0.000 0.444 465 V N 0.855 120.772 119.914 0.005 0.000 2.837 465 V HA 0.924 5.042 4.120 -0.003 0.000 0.310 465 V C -0.271 175.825 176.094 0.003 0.000 1.059 465 V CA -0.158 62.137 62.300 -0.008 0.000 1.004 465 V CB 1.472 33.278 31.823 -0.028 0.000 1.045 465 V HN 0.851 nan 8.190 nan 0.000 0.465 466 S N 0.892 116.594 115.700 0.002 0.000 2.685 466 S HA 0.762 5.230 4.470 -0.003 0.000 0.282 466 S C 0.842 175.445 174.600 0.006 0.000 1.159 466 S CA -0.180 58.028 58.200 0.013 0.000 0.833 466 S CB 1.461 64.675 63.200 0.023 0.000 1.151 466 S HN 1.471 nan 8.310 nan 0.000 0.485 467 K N -0.140 120.267 120.400 0.012 0.000 2.063 467 K HA 0.027 4.345 4.320 -0.003 0.000 0.208 467 K C 2.390 178.991 176.600 0.002 0.000 1.048 467 K CA 2.497 58.788 56.287 0.008 0.000 0.928 467 K CB -2.149 30.358 32.500 0.012 0.000 0.713 467 K HN 0.986 nan 8.250 nan 0.000 0.442 468 E N -0.291 119.912 120.200 0.005 0.000 2.072 468 E HA 0.168 4.516 4.350 -0.003 0.000 0.190 468 E C 1.100 177.695 176.600 -0.009 0.000 0.982 468 E CA 1.335 57.735 56.400 0.000 0.000 0.803 468 E CB 0.059 29.762 29.700 0.005 0.000 0.755 468 E HN 0.466 nan 8.360 nan 0.000 0.453 469 V N 1.834 121.742 119.914 -0.011 0.000 2.383 469 V HA 0.220 4.338 4.120 -0.003 0.000 0.261 469 V C -2.116 173.957 176.094 -0.035 0.000 0.987 469 V CA -0.576 61.708 62.300 -0.026 0.000 0.853 469 V CB 1.507 33.316 31.823 -0.023 0.000 1.095 469 V HN 0.268 nan 8.190 nan 0.000 0.461 470 P HA 0.048 nan 4.420 nan 0.000 0.236 470 P C 0.349 177.609 177.300 -0.066 0.000 1.177 470 P CA 0.629 63.706 63.100 -0.039 0.000 0.773 470 P CB 0.648 32.331 31.700 -0.029 0.000 0.878 471 R N -0.403 120.037 120.500 -0.100 0.000 2.808 471 R HA 0.506 4.845 4.340 -0.003 0.000 0.272 471 R C 0.031 176.174 176.300 -0.261 0.000 0.995 471 R CA -0.870 55.126 56.100 -0.174 0.000 0.917 471 R CB 1.707 31.911 30.300 -0.161 0.000 1.217 471 R HN -0.110 nan 8.270 nan 0.000 0.471 472 R N 0.438 120.635 120.500 -0.505 0.000 2.758 472 R HA 0.488 4.826 4.340 -0.003 0.000 0.265 472 R C 0.043 175.848 176.300 -0.824 0.000 1.016 472 R CA -0.838 54.900 56.100 -0.605 0.000 1.040 472 R CB 1.501 31.463 30.300 -0.563 0.000 1.152 472 R HN 0.388 nan 8.270 nan 0.000 0.503 476 V N 2.914 122.772 119.914 -0.093 0.000 3.012 476 V HA 1.078 5.196 4.120 -0.003 0.000 0.307 476 V C 0.417 176.479 176.094 -0.053 0.000 1.166 476 V CA 0.115 62.297 62.300 -0.197 0.000 0.974 476 V CB 1.320 32.892 31.823 -0.417 0.000 1.040 476 V HN 1.160 nan 8.190 nan 0.000 0.428 477 G N 2.284 111.156 108.800 0.119 0.000 2.288 477 G HA2 0.321 4.279 3.960 -0.003 0.000 0.227 477 G HA3 0.321 4.279 3.960 -0.003 0.000 0.227 477 G C -0.798 174.294 174.900 0.320 0.000 1.339 477 G CA 0.027 45.315 45.100 0.312 0.000 1.057 477 G HN 0.776 nan 8.290 nan 0.000 0.470 478 T N 2.782 117.491 114.554 0.258 0.000 2.847 478 T HA 0.569 4.917 4.350 -0.003 0.000 0.291 478 T C -1.605 173.304 174.700 0.349 0.000 0.998 478 T CA -0.727 61.547 62.100 0.289 0.000 0.967 478 T CB 2.394 71.388 68.868 0.211 0.000 0.954 478 T HN 0.227 nan 8.240 nan 0.000 0.441 479 P HA -0.223 nan 4.420 nan 0.000 0.221 479 P C 0.873 178.133 177.300 -0.067 0.000 1.160 479 P CA 1.715 64.764 63.100 -0.086 0.000 0.933 479 P CB -0.061 31.410 31.700 -0.381 0.000 0.793 480 Y N -3.394 117.084 120.300 0.295 0.000 2.421 480 Y HA -0.110 4.439 4.550 -0.003 0.000 0.292 480 Y C 2.299 178.169 175.900 -0.050 0.000 1.136 480 Y CA 0.511 58.632 58.100 0.034 0.000 1.255 480 Y CB -0.796 37.500 38.460 -0.273 0.000 0.991 480 Y HN 0.150 nan 8.280 nan 0.000 0.552 481 W N -0.777 120.668 121.300 0.241 0.000 3.278 481 W HA 0.234 4.893 4.660 -0.002 0.000 0.308 481 W C 0.046 176.711 176.519 0.243 0.000 1.253 481 W CA -0.136 57.339 57.345 0.217 0.000 1.759 481 W CB -0.001 29.547 29.460 0.148 0.000 1.093 481 W HN 0.029 nan 8.180 nan 0.000 0.648 482 M N 0.617 120.416 119.600 0.332 0.000 2.238 482 M HA 0.265 4.743 4.480 -0.003 0.000 0.347 482 M C 0.717 176.980 176.300 -0.061 0.000 1.173 482 M CA -0.015 55.365 55.300 0.134 0.000 1.147 482 M CB 0.863 33.476 32.600 0.021 0.000 1.547 482 M HN -0.244 nan 8.290 nan 0.000 0.455 483 A N 4.708 127.388 122.820 -0.234 0.000 2.425 483 A HA 0.319 4.637 4.320 -0.003 0.000 0.249 483 A C -1.662 175.529 177.584 -0.654 0.000 1.084 483 A CA -1.331 50.294 52.037 -0.687 0.000 0.781 483 A CB -0.372 18.414 19.000 -0.357 0.000 1.019 483 A HN 0.638 nan 8.150 nan 0.000 0.490 484 P HA -0.213 nan 4.420 nan 0.000 0.216 484 P C 1.153 178.267 177.300 -0.311 0.000 1.150 484 P CA 1.634 64.417 63.100 -0.528 0.000 0.837 484 P CB 0.046 31.407 31.700 -0.567 0.000 0.786 485 E N 0.414 120.447 120.200 -0.278 0.000 2.150 485 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 485 E C 2.154 178.695 176.600 -0.097 0.000 0.985 485 E CA 0.832 57.151 56.400 -0.136 0.000 0.814 485 E CB -1.289 28.371 29.700 -0.067 0.000 0.752 485 E HN 0.289 nan 8.360 nan 0.000 0.466 486 L N 0.490 121.583 121.223 -0.217 0.000 2.068 486 L HA 0.011 4.349 4.340 -0.003 0.000 0.204 486 L C 2.631 179.419 176.870 -0.136 0.000 1.076 486 L CA 0.812 55.490 54.840 -0.269 0.000 0.753 486 L CB -0.130 41.586 42.059 -0.572 0.000 0.910 486 L HN -0.025 nan 8.230 nan 0.000 0.439 487 I N -0.374 120.102 120.570 -0.157 0.000 2.335 487 I HA -0.272 3.897 4.170 -0.003 0.000 0.251 487 I C 2.126 178.198 176.117 -0.075 0.000 1.129 487 I CA 1.221 62.456 61.300 -0.108 0.000 1.402 487 I CB -0.245 37.681 38.000 -0.124 0.000 1.069 487 I HN 0.203 nan 8.210 nan 0.000 0.424 488 S N 0.385 116.038 115.700 -0.079 0.000 2.603 488 S HA 0.031 4.499 4.470 -0.003 0.000 0.229 488 S C 0.707 175.294 174.600 -0.021 0.000 0.972 488 S CA 0.032 58.200 58.200 -0.052 0.000 0.935 488 S CB -0.097 63.068 63.200 -0.059 0.000 0.769 488 S HN 0.290 nan 8.310 nan 0.000 0.536 489 R N 0.459 120.959 120.500 0.001 0.000 3.333 489 R HA -0.143 4.195 4.340 -0.003 0.000 0.256 489 R C -0.846 175.477 176.300 0.037 0.000 1.010 489 R CA 0.373 56.494 56.100 0.035 0.000 0.680 489 R CB -2.368 27.938 30.300 0.009 0.000 1.102 489 R HN 0.416 nan 8.270 nan 0.000 0.440 490 L N 0.604 121.863 121.223 0.061 0.000 2.375 490 L HA 0.439 4.777 4.340 -0.003 0.000 0.268 490 L C -1.691 175.219 176.870 0.067 0.000 1.058 490 L CA -2.266 52.601 54.840 0.044 0.000 0.803 490 L CB 0.886 42.962 42.059 0.028 0.000 1.212 490 L HN -0.161 nan 8.230 nan 0.000 0.451 491 P HA -0.005 nan 4.420 nan 0.000 0.260 491 P C -1.570 175.715 177.300 -0.025 0.000 1.185 491 P CA 0.458 63.502 63.100 -0.094 0.000 0.763 491 P CB -0.032 31.623 31.700 -0.075 0.000 0.776 492 Y N 1.718 121.994 120.300 -0.039 0.000 2.634 492 Y HA 0.891 5.439 4.550 -0.003 0.000 0.340 492 Y C 0.218 176.092 175.900 -0.043 0.000 1.058 492 Y CA -1.270 56.804 58.100 -0.043 0.000 1.081 492 Y CB 0.741 39.173 38.460 -0.047 0.000 1.295 492 Y HN 0.462 nan 8.280 nan 0.000 0.487 493 G N -0.565 108.360 108.800 0.208 0.000 3.183 493 G HA2 0.469 4.427 3.960 -0.003 0.000 0.247 493 G HA3 0.469 4.427 3.960 -0.003 0.000 0.247 493 G C -2.485 172.455 174.900 0.065 0.000 1.211 493 G CA -1.760 43.397 45.100 0.094 0.000 0.835 493 G HN 0.367 nan 8.290 nan 0.000 0.604 494 P HA -0.025 nan 4.420 nan 0.000 0.221 494 P C 1.149 178.266 177.300 -0.305 0.000 1.145 494 P CA 1.171 64.005 63.100 -0.443 0.000 0.795 494 P CB 0.159 31.360 31.700 -0.832 0.000 0.775 495 E N -0.473 119.662 120.200 -0.109 0.000 2.219 495 E HA -0.169 4.179 4.350 -0.003 0.000 0.198 495 E C 1.921 178.554 176.600 0.054 0.000 0.998 495 E CA 1.368 57.767 56.400 -0.002 0.000 0.818 495 E CB -1.196 28.520 29.700 0.027 0.000 0.741 495 E HN 0.252 nan 8.360 nan 0.000 0.477 496 V N -0.408 119.521 119.914 0.025 0.000 2.392 496 V HA -0.269 3.849 4.120 -0.003 0.000 0.249 496 V C 1.479 177.643 176.094 0.115 0.000 1.059 496 V CA 2.101 64.410 62.300 0.014 0.000 1.051 496 V CB -0.390 31.330 31.823 -0.173 0.000 0.658 496 V HN 0.015 nan 8.190 nan 0.000 0.455 497 D N 0.618 121.096 120.400 0.131 0.000 2.178 497 D HA -0.070 4.568 4.640 -0.003 0.000 0.201 497 D C 2.176 178.575 176.300 0.165 0.000 0.980 497 D CA 1.470 55.578 54.000 0.180 0.000 0.842 497 D CB -0.135 40.851 40.800 0.310 0.000 0.948 497 D HN 0.445 nan 8.370 nan 0.000 0.472 498 I N 0.234 120.907 120.570 0.172 0.000 2.252 498 I HA -0.213 3.956 4.170 -0.003 0.000 0.245 498 I C 2.405 178.575 176.117 0.089 0.000 1.102 498 I CA 0.706 62.070 61.300 0.107 0.000 1.385 498 I CB -1.217 36.837 38.000 0.090 0.000 1.064 498 I HN 0.272 nan 8.210 nan 0.000 0.414 499 W N 2.384 123.678 121.300 -0.011 0.000 2.333 499 W HA -0.248 4.410 4.660 -0.003 0.000 0.316 499 W C 2.612 179.143 176.519 0.019 0.000 1.215 499 W CA 2.088 59.425 57.345 -0.014 0.000 1.278 499 W CB -0.463 28.988 29.460 -0.014 0.000 1.154 499 W HN 0.109 nan 8.180 nan 0.000 0.486 500 S N 1.324 117.224 115.700 0.333 0.000 2.374 500 S HA -0.261 4.208 4.470 -0.003 0.000 0.227 500 S C 1.713 176.406 174.600 0.155 0.000 1.037 500 S CA 1.689 60.067 58.200 0.298 0.000 1.024 500 S CB -0.967 62.394 63.200 0.268 0.000 0.861 500 S HN 0.287 nan 8.310 nan 0.000 0.456 501 L N 2.252 123.510 121.223 0.059 0.000 2.042 501 L HA -0.010 4.329 4.340 -0.003 0.000 0.210 501 L C 2.257 179.095 176.870 -0.054 0.000 1.076 501 L CA 2.089 56.935 54.840 0.009 0.000 0.749 501 L CB -1.442 40.615 42.059 -0.004 0.000 0.893 501 L HN 0.294 nan 8.230 nan 0.000 0.432 502 G N 0.016 108.708 108.800 -0.179 0.000 2.440 502 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.218 502 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.218 502 G C 1.526 176.252 174.900 -0.290 0.000 1.154 502 G CA 1.016 45.929 45.100 -0.311 0.000 0.767 502 G HN 0.398 nan 8.290 nan 0.000 0.552 503 I N 0.554 120.957 120.570 -0.278 0.000 2.315 503 I HA -0.075 4.094 4.170 -0.003 0.000 0.248 503 I C 2.613 178.683 176.117 -0.079 0.000 1.117 503 I CA 0.987 62.144 61.300 -0.240 0.000 1.404 503 I CB -0.837 37.026 38.000 -0.227 0.000 1.071 503 I HN 0.263 nan 8.210 nan 0.000 0.419 504 M N 0.222 119.881 119.600 0.098 0.000 2.229 504 M HA -0.142 4.336 4.480 -0.003 0.000 0.264 504 M C 2.220 178.536 176.300 0.027 0.000 1.063 504 M CA 1.277 56.663 55.300 0.144 0.000 1.114 504 M CB 0.094 32.769 32.600 0.125 0.000 1.387 504 M HN -0.019 nan 8.290 nan 0.000 0.420 505 V N 0.837 120.741 119.914 -0.018 0.000 2.332 505 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 505 V C 2.212 178.257 176.094 -0.083 0.000 1.055 505 V CA 1.887 64.168 62.300 -0.033 0.000 1.038 505 V CB -0.667 31.136 31.823 -0.032 0.000 0.651 505 V HN 0.504 nan 8.190 nan 0.000 0.450 506 I N -0.165 120.322 120.570 -0.138 0.000 2.208 506 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 506 I C 2.574 178.601 176.117 -0.149 0.000 1.097 506 I CA 1.685 62.882 61.300 -0.171 0.000 1.363 506 I CB -0.499 37.354 38.000 -0.244 0.000 1.051 506 I HN 0.417 nan 8.210 nan 0.000 0.413 507 E N 0.616 120.741 120.200 -0.125 0.000 2.070 507 E HA -0.275 4.073 4.350 -0.003 0.000 0.197 507 E C 2.263 178.827 176.600 -0.059 0.000 1.004 507 E CA 1.520 57.866 56.400 -0.090 0.000 0.805 507 E CB -0.199 29.507 29.700 0.011 0.000 0.744 507 E HN 0.511 nan 8.360 nan 0.000 0.451 508 M N 0.234 119.813 119.600 -0.036 0.000 2.296 508 M HA -0.113 4.365 4.480 -0.003 0.000 0.265 508 M C 2.171 178.448 176.300 -0.038 0.000 1.064 508 M CA 0.842 56.129 55.300 -0.023 0.000 1.109 508 M CB 0.199 32.798 32.600 -0.001 0.000 1.396 508 M HN 0.017 nan 8.290 nan 0.000 0.430 509 V N -0.584 119.293 119.914 -0.062 0.000 2.426 509 V HA -0.128 3.991 4.120 -0.003 0.000 0.242 509 V C 1.292 177.336 176.094 -0.082 0.000 1.036 509 V CA 1.479 63.734 62.300 -0.075 0.000 1.044 509 V CB -0.251 31.514 31.823 -0.096 0.000 0.688 509 V HN 0.303 nan 8.190 nan 0.000 0.462 510 D N -0.740 119.602 120.400 -0.095 0.000 2.392 510 D HA 0.241 4.879 4.640 -0.003 0.000 0.206 510 D C 1.799 178.044 176.300 -0.092 0.000 1.046 510 D CA 1.196 55.138 54.000 -0.096 0.000 0.865 510 D CB 1.010 41.737 40.800 -0.121 0.000 0.969 510 D HN 0.445 nan 8.370 nan 0.000 0.509 511 G N 1.180 109.923 108.800 -0.095 0.000 2.234 511 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.235 511 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.235 511 G C 0.173 174.989 174.900 -0.140 0.000 0.997 511 G CA 0.429 45.476 45.100 -0.089 0.000 0.623 511 G HN 0.488 nan 8.290 nan 0.000 0.514 512 E N 0.030 120.101 120.200 -0.215 0.000 2.412 512 E HA 0.650 4.998 4.350 -0.003 0.000 0.279 512 E C -3.266 173.044 176.600 -0.484 0.000 0.984 512 E CA -2.217 53.935 56.400 -0.412 0.000 0.788 512 E CB 2.661 32.151 29.700 -0.350 0.000 1.277 512 E HN 0.147 nan 8.360 nan 0.000 0.455 513 P HA 0.269 nan 4.420 nan 0.000 0.274 513 P C -2.512 174.462 177.300 -0.543 0.000 1.256 513 P CA -1.511 61.148 63.100 -0.734 0.000 0.795 513 P CB -0.440 30.524 31.700 -1.227 0.000 1.038 514 P HA -0.004 nan 4.420 nan 0.000 0.267 514 P C -0.538 176.511 177.300 -0.418 0.000 1.200 514 P CA 0.597 63.323 63.100 -0.623 0.000 0.772 514 P CB -0.365 30.771 31.700 -0.940 0.000 0.855 515 Y N -0.982 119.321 120.300 0.004 0.000 4.668 515 Y HA -0.223 4.324 4.550 -0.004 0.000 0.234 515 Y C 1.224 177.150 175.900 0.044 0.000 1.056 515 Y CA -0.172 57.973 58.100 0.075 0.000 2.025 515 Y CB -3.405 35.154 38.460 0.165 0.000 1.613 515 Y HN 0.296 nan 8.280 nan 0.000 0.653 516 F N 1.592 121.379 119.950 -0.272 0.000 2.250 516 F HA -0.122 4.403 4.527 -0.004 0.000 0.301 516 F C 1.633 177.223 175.800 -0.351 0.000 1.077 516 F CA 2.025 59.618 58.000 -0.679 0.000 1.348 516 F CB -0.086 38.592 39.000 -0.537 0.000 1.040 516 F HN 0.153 nan 8.300 nan 0.000 0.509 517 N N 0.397 119.053 118.700 -0.074 0.000 2.461 517 N HA -0.046 4.692 4.740 -0.003 0.000 0.188 517 N C 0.088 175.602 175.510 0.007 0.000 1.134 517 N CA 0.371 53.375 53.050 -0.076 0.000 0.878 517 N CB -0.054 38.420 38.487 -0.021 0.000 0.972 517 N HN 0.330 nan 8.380 nan 0.000 0.456 518 E N 1.312 121.577 120.200 0.109 0.000 2.283 518 E HA 0.326 4.674 4.350 -0.003 0.000 0.271 518 E C -2.231 174.474 176.600 0.174 0.000 1.031 518 E CA -2.061 54.420 56.400 0.135 0.000 0.868 518 E CB 0.426 30.221 29.700 0.160 0.000 1.094 518 E HN -0.013 nan 8.360 nan 0.000 0.401 519 P HA -0.033 nan 4.420 nan 0.000 0.266 519 P C -1.769 175.577 177.300 0.078 0.000 1.193 519 P CA -0.739 62.410 63.100 0.082 0.000 0.770 519 P CB 0.018 31.739 31.700 0.034 0.000 0.836 520 P HA -0.158 nan 4.420 nan 0.000 0.215 520 P C 1.430 178.664 177.300 -0.110 0.000 1.157 520 P CA 1.638 64.659 63.100 -0.133 0.000 0.874 520 P CB -0.103 31.529 31.700 -0.113 0.000 0.790 521 L N -0.626 120.565 121.223 -0.053 0.000 2.191 521 L HA -0.122 4.216 4.340 -0.003 0.000 0.212 521 L C 2.860 179.703 176.870 -0.045 0.000 1.103 521 L CA 1.425 56.236 54.840 -0.048 0.000 0.769 521 L CB -0.731 41.309 42.059 -0.031 0.000 0.908 521 L HN 0.006 nan 8.230 nan 0.000 0.438 522 K N 0.353 120.734 120.400 -0.031 0.000 2.062 522 K HA -0.109 4.209 4.320 -0.003 0.000 0.205 522 K C 2.201 178.764 176.600 -0.061 0.000 1.051 522 K CA 1.086 57.350 56.287 -0.040 0.000 0.941 522 K CB -0.038 32.450 32.500 -0.019 0.000 0.719 522 K HN 0.218 nan 8.250 nan 0.000 0.440 523 A N 1.089 123.906 122.820 -0.004 0.000 1.902 523 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 523 A C 2.112 179.698 177.584 0.004 0.000 1.181 523 A CA 1.782 53.851 52.037 0.053 0.000 0.623 523 A CB -0.505 18.649 19.000 0.257 0.000 0.818 523 A HN 0.345 nan 8.150 nan 0.000 0.443 524 M N -0.778 118.795 119.600 -0.045 0.000 2.117 524 M HA -0.147 4.332 4.480 -0.003 0.000 0.262 524 M C 2.242 178.509 176.300 -0.056 0.000 1.065 524 M CA 1.966 57.238 55.300 -0.047 0.000 1.114 524 M CB -0.291 32.267 32.600 -0.070 0.000 1.361 524 M HN 0.440 nan 8.290 nan 0.000 0.408 525 K N 0.742 121.100 120.400 -0.070 0.000 2.063 525 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 525 K C 1.836 178.379 176.600 -0.095 0.000 1.048 525 K CA 1.606 57.847 56.287 -0.077 0.000 0.928 525 K CB -0.051 32.405 32.500 -0.074 0.000 0.713 525 K HN 0.316 nan 8.250 nan 0.000 0.442 526 M N 0.503 120.009 119.600 -0.156 0.000 2.175 526 M HA -0.142 4.336 4.480 -0.003 0.000 0.264 526 M C 2.070 178.341 176.300 -0.048 0.000 1.063 526 M CA 1.034 56.199 55.300 -0.226 0.000 1.119 526 M CB -0.156 32.047 32.600 -0.662 0.000 1.377 526 M HN 0.125 nan 8.290 nan 0.000 0.415 527 I N 0.042 120.647 120.570 0.058 0.000 2.226 527 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 527 I C 2.523 178.633 176.117 -0.012 0.000 1.100 527 I CA 1.511 62.906 61.300 0.158 0.000 1.374 527 I CB -1.017 37.083 38.000 0.167 0.000 1.057 527 I HN 0.393 nan 8.210 nan 0.000 0.413 528 R N 0.679 121.141 120.500 -0.064 0.000 2.092 528 R HA -0.172 4.166 4.340 -0.003 0.000 0.231 528 R C 1.338 177.597 176.300 -0.067 0.000 1.119 528 R CA 1.760 57.800 56.100 -0.100 0.000 0.970 528 R CB 0.114 30.361 30.300 -0.089 0.000 0.864 528 R HN 0.283 nan 8.270 nan 0.000 0.440 529 D N -0.769 119.606 120.400 -0.042 0.000 2.423 529 D HA 0.090 4.728 4.640 -0.003 0.000 0.208 529 D C -0.258 176.038 176.300 -0.006 0.000 1.068 529 D CA 0.230 54.211 54.000 -0.031 0.000 0.860 529 D CB 0.231 41.007 40.800 -0.040 0.000 0.992 529 D HN 0.091 nan 8.370 nan 0.000 0.504 530 N N 0.061 118.772 118.700 0.019 0.000 2.483 530 N HA 0.349 5.087 4.740 -0.003 0.000 0.285 530 N C 0.045 175.611 175.510 0.093 0.000 1.210 530 N CA -0.573 52.507 53.050 0.050 0.000 0.931 530 N CB 1.246 39.767 38.487 0.056 0.000 1.220 530 N HN -0.090 nan 8.380 nan 0.000 0.542 531 L N 1.342 122.619 121.223 0.091 0.000 2.499 531 L HA 0.140 4.478 4.340 -0.003 0.000 0.281 531 L C -1.722 175.244 176.870 0.160 0.000 1.234 531 L CA -1.079 53.823 54.840 0.104 0.000 0.839 531 L CB -0.224 41.880 42.059 0.074 0.000 1.104 531 L HN 0.321 nan 8.230 nan 0.000 0.500 532 P HA 0.050 nan 4.420 nan 0.000 0.267 532 P C -2.394 174.957 177.300 0.085 0.000 1.200 532 P CA -0.797 62.421 63.100 0.197 0.000 0.772 532 P CB -0.371 31.391 31.700 0.103 0.000 0.855 533 P HA 0.209 nan 4.420 nan 0.000 0.271 533 P C -0.189 177.040 177.300 -0.118 0.000 1.218 533 P CA 0.146 63.206 63.100 -0.066 0.000 0.780 533 P CB 0.401 31.967 31.700 -0.223 0.000 0.901 534 R N 2.398 122.837 120.500 -0.101 0.000 2.598 534 R HA 0.482 4.820 4.340 -0.003 0.000 0.279 534 R C 0.167 176.396 176.300 -0.118 0.000 0.984 534 R CA -0.901 55.144 56.100 -0.091 0.000 0.999 534 R CB -0.179 30.095 30.300 -0.042 0.000 1.114 534 R HN 0.557 nan 8.270 nan 0.000 0.493 535 L N 2.327 123.485 121.223 -0.108 0.000 2.455 535 L HA 0.232 4.570 4.340 -0.003 0.000 0.272 535 L C 2.250 179.085 176.870 -0.058 0.000 1.174 535 L CA 0.392 55.170 54.840 -0.103 0.000 0.869 535 L CB 0.705 42.703 42.059 -0.101 0.000 1.130 535 L HN 1.065 nan 8.230 nan 0.000 0.474 536 K N 2.462 122.827 120.400 -0.058 0.000 2.103 536 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 536 K C 1.070 177.707 176.600 0.061 0.000 1.052 536 K CA 1.278 57.560 56.287 -0.007 0.000 0.945 536 K CB -0.410 32.075 32.500 -0.025 0.000 0.722 536 K HN 0.688 nan 8.250 nan 0.000 0.443 537 N N 0.950 119.650 118.700 -0.001 0.000 2.575 537 N HA 0.084 4.822 4.740 -0.003 0.000 0.275 537 N C 0.930 176.346 175.510 -0.157 0.000 1.202 537 N CA -0.120 52.881 53.050 -0.083 0.000 0.945 537 N CB 0.763 39.150 38.487 -0.167 0.000 1.247 537 N HN 0.255 nan 8.380 nan 0.000 0.510 538 L N 1.798 123.025 121.223 0.005 0.000 2.079 538 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 538 L C 2.448 179.309 176.870 -0.016 0.000 1.081 538 L CA 1.870 56.702 54.840 -0.013 0.000 0.752 538 L CB -0.498 41.574 42.059 0.022 0.000 0.896 538 L HN 0.427 nan 8.230 nan 0.000 0.433 539 H N -1.177 117.874 119.070 -0.031 0.000 2.491 539 H HA -0.006 4.550 4.556 -0.000 0.000 0.290 539 H C 1.839 177.155 175.328 -0.019 0.000 1.050 539 H CA 1.430 57.465 56.048 -0.022 0.000 1.309 539 H CB -0.664 29.087 29.762 -0.018 0.000 1.392 539 H HN 0.430 nan 8.280 nan 0.000 0.554 540 K N 2.103 122.222 120.400 -0.468 0.000 2.418 540 K HA 0.276 4.594 4.320 -0.003 0.000 0.195 540 K C 1.413 177.928 176.600 -0.141 0.000 1.035 540 K CA 0.700 56.809 56.287 -0.297 0.000 1.003 540 K CB -0.686 31.607 32.500 -0.345 0.000 0.793 540 K HN 0.412 nan 8.250 nan 0.000 0.494 541 V N -0.780 119.066 119.914 -0.113 0.000 2.713 541 V HA 0.667 4.785 4.120 -0.003 0.000 0.307 541 V C 0.273 176.343 176.094 -0.040 0.000 1.052 541 V CA -0.699 61.556 62.300 -0.076 0.000 0.967 541 V CB 1.360 33.123 31.823 -0.099 0.000 1.019 541 V HN 0.392 nan 8.190 nan 0.000 0.459 542 S N 2.224 117.914 115.700 -0.017 0.000 2.603 542 S HA 0.417 4.885 4.470 -0.003 0.000 0.268 542 S C -1.611 172.992 174.600 0.004 0.000 1.317 542 S CA -0.691 57.517 58.200 0.012 0.000 1.012 542 S CB 0.769 64.004 63.200 0.059 0.000 0.926 542 S HN 0.703 nan 8.310 nan 0.000 0.539 543 P HA -0.066 nan 4.420 nan 0.000 0.216 543 P C 1.475 178.809 177.300 0.057 0.000 1.150 543 P CA 1.281 64.399 63.100 0.030 0.000 0.843 543 P CB -0.119 31.604 31.700 0.038 0.000 0.787 544 S N -0.732 115.029 115.700 0.101 0.000 2.368 544 S HA -0.115 4.353 4.470 -0.003 0.000 0.224 544 S C 1.809 176.448 174.600 0.065 0.000 1.029 544 S CA 0.866 59.188 58.200 0.205 0.000 0.988 544 S CB -1.115 62.267 63.200 0.304 0.000 0.838 544 S HN 0.119 nan 8.310 nan 0.000 0.462 545 L N 1.394 122.527 121.223 -0.150 0.000 2.017 545 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 545 L C 2.302 178.972 176.870 -0.333 0.000 1.073 545 L CA 1.658 56.104 54.840 -0.657 0.000 0.745 545 L CB -0.284 41.457 42.059 -0.530 0.000 0.894 545 L HN 0.149 nan 8.230 nan 0.000 0.432 546 K N 0.379 120.681 120.400 -0.163 0.000 2.057 546 K HA -0.100 4.218 4.320 -0.003 0.000 0.207 546 K C 1.860 178.409 176.600 -0.085 0.000 1.049 546 K CA 1.755 57.973 56.287 -0.114 0.000 0.931 546 K CB -1.004 31.455 32.500 -0.067 0.000 0.714 546 K HN 0.378 nan 8.250 nan 0.000 0.440 547 G N -0.272 108.518 108.800 -0.016 0.000 2.422 547 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.218 547 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.218 547 G C 1.523 176.411 174.900 -0.020 0.000 1.146 547 G CA 0.772 45.907 45.100 0.059 0.000 0.769 547 G HN 0.390 nan 8.290 nan 0.000 0.547 548 F N 0.861 120.567 119.950 -0.407 0.000 2.075 548 F HA -0.002 4.523 4.527 -0.003 0.000 0.297 548 F C 2.281 177.828 175.800 -0.422 0.000 1.113 548 F CA 1.361 58.913 58.000 -0.746 0.000 1.218 548 F CB -0.327 38.163 39.000 -0.850 0.000 0.984 548 F HN 0.105 nan 8.300 nan 0.000 0.472 549 L N 0.738 121.778 121.223 -0.304 0.000 2.131 549 L HA -0.184 4.155 4.340 -0.003 0.000 0.210 549 L C 1.715 178.394 176.870 -0.319 0.000 1.092 549 L CA 1.882 56.518 54.840 -0.341 0.000 0.759 549 L CB -1.145 40.771 42.059 -0.237 0.000 0.903 549 L HN 0.065 nan 8.230 nan 0.000 0.435 550 D N -0.704 119.559 120.400 -0.227 0.000 2.263 550 D HA -0.108 4.531 4.640 -0.003 0.000 0.208 550 D C 1.971 178.178 176.300 -0.155 0.000 0.971 550 D CA 0.596 54.501 54.000 -0.157 0.000 0.867 550 D CB 0.001 40.750 40.800 -0.084 0.000 0.929 550 D HN 0.279 nan 8.370 nan 0.000 0.492 551 R N -0.291 120.076 120.500 -0.220 0.000 2.276 551 R HA 0.132 4.471 4.340 -0.003 0.000 0.196 551 R C 1.782 177.949 176.300 -0.221 0.000 0.961 551 R CA 0.106 56.096 56.100 -0.184 0.000 1.024 551 R CB -0.044 30.154 30.300 -0.171 0.000 0.940 551 R HN 0.249 nan 8.270 nan 0.000 0.480 552 L N -0.317 120.710 121.223 -0.326 0.000 2.269 552 L HA 0.136 4.475 4.340 -0.003 0.000 0.200 552 L C 1.208 177.922 176.870 -0.259 0.000 1.069 552 L CA 0.797 55.457 54.840 -0.300 0.000 0.804 552 L CB -0.147 41.658 42.059 -0.424 0.000 0.987 552 L HN -0.069 nan 8.230 nan 0.000 0.468 553 L N 1.168 122.161 121.223 -0.383 0.000 2.583 553 L HA 0.192 4.530 4.340 -0.003 0.000 0.239 553 L C -0.958 175.846 176.870 -0.109 0.000 1.347 553 L CA -0.356 54.129 54.840 -0.592 0.000 1.246 553 L CB -0.194 41.436 42.059 -0.715 0.000 1.496 553 L HN -0.096 nan 8.230 nan 0.000 0.413 554 V N 0.954 120.968 119.914 0.168 0.000 2.384 554 V HA 0.261 4.379 4.120 -0.003 0.000 0.287 554 V C 1.109 177.420 176.094 0.361 0.000 1.020 554 V CA -0.542 61.887 62.300 0.214 0.000 0.850 554 V CB 1.792 33.674 31.823 0.099 0.000 0.987 554 V HN 0.536 nan 8.190 nan 0.000 0.436 555 R N 1.443 122.107 120.500 0.274 0.000 2.075 555 R HA -0.060 4.278 4.340 -0.003 0.000 0.232 555 R C 0.722 177.034 176.300 0.020 0.000 1.126 555 R CA 1.004 57.173 56.100 0.114 0.000 0.963 555 R CB 0.062 30.398 30.300 0.062 0.000 0.858 555 R HN 0.747 nan 8.270 nan 0.000 0.435 556 D N 1.237 121.662 120.400 0.041 0.000 2.346 556 D HA 0.012 4.650 4.640 -0.003 0.000 0.260 556 D C -1.565 174.755 176.300 0.034 0.000 1.252 556 D CA -2.223 51.790 54.000 0.020 0.000 0.895 556 D CB 1.279 42.092 40.800 0.022 0.000 1.097 556 D HN -0.032 nan 8.370 nan 0.000 0.489 557 P HA -0.141 nan 4.420 nan 0.000 0.220 557 P C 0.960 178.279 177.300 0.032 0.000 1.148 557 P CA 0.809 63.929 63.100 0.034 0.000 0.803 557 P CB 0.151 31.863 31.700 0.020 0.000 0.782 558 A N 0.068 122.902 122.820 0.023 0.000 2.067 558 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 558 A C 2.163 179.762 177.584 0.025 0.000 1.158 558 A CA 1.197 53.247 52.037 0.021 0.000 0.661 558 A CB -0.962 18.047 19.000 0.015 0.000 0.801 558 A HN 0.248 nan 8.150 nan 0.000 0.452 559 Q N -1.160 118.658 119.800 0.030 0.000 2.356 559 Q HA 0.099 4.438 4.340 -0.003 0.000 0.205 559 Q C 0.884 176.904 176.000 0.034 0.000 0.901 559 Q CA -0.275 55.547 55.803 0.031 0.000 0.938 559 Q CB 0.285 29.042 28.738 0.031 0.000 1.081 559 Q HN 0.566 nan 8.270 nan 0.000 0.517 560 R N 1.039 121.565 120.500 0.044 0.000 2.543 560 R HA 0.325 4.663 4.340 -0.003 0.000 0.277 560 R C -0.498 175.818 176.300 0.027 0.000 1.074 560 R CA -0.091 56.035 56.100 0.044 0.000 1.076 560 R CB 0.587 30.934 30.300 0.078 0.000 0.993 560 R HN 0.031 nan 8.270 nan 0.000 0.459 561 A N 2.482 125.303 122.820 0.002 0.000 2.425 561 A HA 0.186 4.504 4.320 -0.003 0.000 0.242 561 A C 0.195 177.795 177.584 0.027 0.000 1.077 561 A CA -0.008 52.033 52.037 0.008 0.000 0.781 561 A CB 0.280 19.268 19.000 -0.021 0.000 1.020 561 A HN 0.854 nan 8.150 nan 0.000 0.494 562 T N -1.423 113.160 114.554 0.049 0.000 2.902 562 T HA 0.546 4.894 4.350 -0.003 0.000 0.280 562 T C 1.282 176.036 174.700 0.089 0.000 0.992 562 T CA -0.074 62.073 62.100 0.079 0.000 1.015 562 T CB 1.279 70.196 68.868 0.081 0.000 1.044 562 T HN 1.239 nan 8.240 nan 0.000 0.520 563 A N 1.071 123.969 122.820 0.130 0.000 1.908 563 A HA 0.135 4.454 4.320 -0.003 0.000 0.218 563 A C 2.618 180.253 177.584 0.085 0.000 1.181 563 A CA 1.941 54.034 52.037 0.094 0.000 0.627 563 A CB -1.564 17.468 19.000 0.054 0.000 0.818 563 A HN 1.252 nan 8.150 nan 0.000 0.445 564 A N -0.172 122.700 122.820 0.088 0.000 1.902 564 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 564 A C 2.037 179.671 177.584 0.083 0.000 1.181 564 A CA 1.852 53.936 52.037 0.078 0.000 0.623 564 A CB -0.552 18.492 19.000 0.073 0.000 0.818 564 A HN 0.738 nan 8.150 nan 0.000 0.443 565 E N 0.070 120.320 120.200 0.083 0.000 2.051 565 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 565 E C 1.827 178.505 176.600 0.129 0.000 0.991 565 E CA 1.325 57.779 56.400 0.090 0.000 0.799 565 E CB -0.317 29.429 29.700 0.076 0.000 0.748 565 E HN 0.581 nan 8.360 nan 0.000 0.449 566 L N 0.700 122.004 121.223 0.135 0.000 2.191 566 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 566 L C 2.492 179.525 176.870 0.271 0.000 1.103 566 L CA 0.502 55.471 54.840 0.216 0.000 0.769 566 L CB -0.237 41.903 42.059 0.135 0.000 0.908 566 L HN 0.266 nan 8.230 nan 0.000 0.438 567 L N -0.392 120.934 121.223 0.173 0.000 2.353 567 L HA -0.181 4.157 4.340 -0.003 0.000 0.220 567 L C 1.995 178.940 176.870 0.125 0.000 1.133 567 L CA 1.183 56.106 54.840 0.138 0.000 0.798 567 L CB -0.234 41.880 42.059 0.092 0.000 0.922 567 L HN 0.225 nan 8.230 nan 0.000 0.445 568 K N -1.907 118.574 120.400 0.136 0.000 2.374 568 K HA 0.050 4.369 4.320 -0.003 0.000 0.196 568 K C 0.441 177.111 176.600 0.117 0.000 1.023 568 K CA -0.205 56.142 56.287 0.099 0.000 1.103 568 K CB 0.144 32.687 32.500 0.070 0.000 0.848 568 K HN 0.155 nan 8.250 nan 0.000 0.528 569 H N 2.865 122.023 119.070 0.147 0.000 2.803 569 H HA 0.038 4.592 4.556 -0.003 0.000 0.330 569 H C -1.752 173.658 175.328 0.136 0.000 1.057 569 H CA -1.402 54.763 56.048 0.194 0.000 1.458 569 H CB 1.417 31.416 29.762 0.395 0.000 1.470 569 H HN -0.046 nan 8.280 nan 0.000 0.560 570 P HA -0.153 nan 4.420 nan 0.000 0.230 570 P C 1.545 178.929 177.300 0.140 0.000 1.158 570 P CA 0.419 63.525 63.100 0.009 0.000 0.769 570 P CB -0.178 31.482 31.700 -0.068 0.000 0.807 571 F N 1.753 121.862 119.950 0.265 0.000 2.154 571 F HA -0.182 4.343 4.527 -0.003 0.000 0.301 571 F C 1.890 177.607 175.800 -0.139 0.000 1.087 571 F CA 1.442 59.452 58.000 0.016 0.000 1.274 571 F CB -0.938 37.949 39.000 -0.188 0.000 1.009 571 F HN -0.252 nan 8.300 nan 0.000 0.485 572 L N -0.187 120.892 121.223 -0.239 0.000 2.465 572 L HA -0.044 4.294 4.340 -0.003 0.000 0.224 572 L C 2.568 179.278 176.870 -0.266 0.000 1.145 572 L CA 0.622 55.244 54.840 -0.362 0.000 0.834 572 L CB -1.127 40.846 42.059 -0.144 0.000 0.944 572 L HN 0.238 nan 8.230 nan 0.000 0.451 573 A N 0.303 123.016 122.820 -0.178 0.000 2.125 573 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 573 A C 2.217 179.696 177.584 -0.175 0.000 1.156 573 A CA 1.139 53.095 52.037 -0.134 0.000 0.671 573 A CB -0.251 18.703 19.000 -0.077 0.000 0.794 573 A HN 0.343 nan 8.150 nan 0.000 0.459 574 K N 0.183 120.414 120.400 -0.281 0.000 2.365 574 K HA 0.141 4.459 4.320 -0.003 0.000 0.199 574 K C 0.842 177.282 176.600 -0.268 0.000 1.045 574 K CA 0.405 56.522 56.287 -0.283 0.000 0.962 574 K CB -0.355 31.904 32.500 -0.402 0.000 0.759 574 K HN 0.445 nan 8.250 nan 0.000 0.469 575 A N 2.169 124.819 122.820 -0.284 0.000 2.566 575 A HA 0.215 4.534 4.320 -0.003 0.000 0.245 575 A C 0.736 178.233 177.584 -0.146 0.000 1.056 575 A CA 0.341 52.244 52.037 -0.223 0.000 0.757 575 A CB -0.043 18.842 19.000 -0.191 0.000 0.979 575 A HN 0.298 nan 8.150 nan 0.000 0.508 576 G N 2.822 111.547 108.800 -0.124 0.000 2.616 576 G HA2 0.517 4.475 3.960 -0.003 0.000 0.268 576 G HA3 0.517 4.475 3.960 -0.003 0.000 0.268 576 G C -1.938 172.917 174.900 -0.076 0.000 1.213 576 G CA -0.935 44.112 45.100 -0.088 0.000 0.926 576 G HN 0.671 nan 8.290 nan 0.000 0.523 577 P HA 0.238 nan 4.420 nan 0.000 0.279 577 P C -2.141 175.125 177.300 -0.056 0.000 1.282 577 P CA -1.256 61.811 63.100 -0.055 0.000 0.788 577 P CB 0.950 32.622 31.700 -0.047 0.000 1.139 578 P HA -0.153 nan 4.420 nan 0.000 0.217 578 P C 1.506 178.769 177.300 -0.062 0.000 1.148 578 P CA 2.099 65.160 63.100 -0.065 0.000 0.828 578 P CB -0.573 31.081 31.700 -0.076 0.000 0.783 579 A N 0.073 122.861 122.820 -0.053 0.000 2.076 579 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 579 A C 2.318 179.879 177.584 -0.040 0.000 1.160 579 A CA 2.156 54.167 52.037 -0.044 0.000 0.653 579 A CB -1.520 17.459 19.000 -0.035 0.000 0.801 579 A HN 0.371 nan 8.150 nan 0.000 0.455 580 S N -0.673 115.001 115.700 -0.044 0.000 2.436 580 S HA -0.019 4.450 4.470 -0.003 0.000 0.228 580 S C 1.672 176.249 174.600 -0.039 0.000 1.014 580 S CA 1.024 59.199 58.200 -0.041 0.000 0.950 580 S CB -0.306 62.865 63.200 -0.048 0.000 0.784 580 S HN 0.332 nan 8.310 nan 0.000 0.504 581 I N 1.715 122.259 120.570 -0.043 0.000 2.584 581 I HA 0.030 4.198 4.170 -0.003 0.000 0.255 581 I C 2.443 178.538 176.117 -0.036 0.000 1.145 581 I CA 0.352 61.627 61.300 -0.040 0.000 1.462 581 I CB -1.395 36.577 38.000 -0.047 0.000 1.102 581 I HN 0.188 nan 8.210 nan 0.000 0.433 582 V N 2.618 122.509 119.914 -0.039 0.000 2.278 582 V HA -0.214 3.905 4.120 -0.003 0.000 0.251 582 V C -0.329 175.753 176.094 -0.021 0.000 1.062 582 V CA 2.316 64.597 62.300 -0.032 0.000 1.038 582 V CB -2.102 29.702 31.823 -0.031 0.000 0.646 582 V HN 0.285 nan 8.190 nan 0.000 0.447 583 P HA -0.048 nan 4.420 nan 0.000 0.226 583 P C 1.662 178.955 177.300 -0.012 0.000 1.153 583 P CA 1.029 64.121 63.100 -0.013 0.000 0.777 583 P CB -0.089 31.604 31.700 -0.013 0.000 0.794 584 L N -2.516 118.698 121.223 -0.015 0.000 2.291 584 L HA 0.002 4.340 4.340 -0.003 0.000 0.214 584 L C 1.499 178.361 176.870 -0.014 0.000 1.120 584 L CA 0.535 55.368 54.840 -0.010 0.000 0.799 584 L CB -0.651 41.401 42.059 -0.011 0.000 0.925 584 L HN 0.034 nan 8.230 nan 0.000 0.446 585 M N -0.607 118.981 119.600 -0.020 0.000 2.242 585 M HA 0.047 4.525 4.480 -0.003 0.000 0.344 585 M C 1.575 177.855 176.300 -0.034 0.000 1.140 585 M CA 0.261 55.544 55.300 -0.028 0.000 1.160 585 M CB 1.094 33.678 32.600 -0.027 0.000 1.491 585 M HN -0.002 nan 8.290 nan 0.000 0.459 586 R N 1.656 122.124 120.500 -0.053 0.000 2.119 586 R HA -0.217 4.121 4.340 -0.003 0.000 0.246 586 R C 2.017 178.291 176.300 -0.044 0.000 1.146 586 R CA 2.247 58.302 56.100 -0.074 0.000 0.962 586 R CB -0.130 30.110 30.300 -0.101 0.000 0.863 586 R HN 0.795 nan 8.270 nan 0.000 0.442 587 Q N -0.504 119.282 119.800 -0.025 0.000 2.437 587 Q HA -0.123 4.216 4.340 -0.003 0.000 0.210 587 Q C 0.270 176.267 176.000 -0.005 0.000 0.972 587 Q CA 1.209 57.008 55.803 -0.008 0.000 0.903 587 Q CB -0.018 28.725 28.738 0.007 0.000 0.967 587 Q HN 0.439 nan 8.270 nan 0.000 0.486 588 N N 0.236 118.931 118.700 -0.009 0.000 2.227 588 N HA 0.130 4.868 4.740 -0.003 0.000 0.196 588 N C -0.052 175.453 175.510 -0.008 0.000 1.142 588 N CA -0.092 52.955 53.050 -0.005 0.000 0.887 588 N CB 0.689 39.174 38.487 -0.004 0.000 1.022 588 N HN 0.166 nan 8.380 nan 0.000 0.500 589 R N 1.150 121.642 120.500 -0.013 0.000 2.594 589 R HA 0.149 4.487 4.340 -0.003 0.000 0.272 589 R C 0.931 177.228 176.300 -0.005 0.000 1.074 589 R CA 0.288 56.382 56.100 -0.010 0.000 1.105 589 R CB 0.640 30.930 30.300 -0.017 0.000 1.008 589 R HN 0.146 nan 8.270 nan 0.000 0.472 590 T N -0.414 114.141 114.554 0.001 0.000 2.893 590 T HA 0.555 4.903 4.350 -0.003 0.000 0.281 590 T C 0.024 174.730 174.700 0.010 0.000 1.027 590 T CA -0.824 61.279 62.100 0.005 0.000 0.953 590 T CB 1.121 69.992 68.868 0.005 0.000 1.434 590 T HN 0.598 nan 8.240 nan 0.000 0.597 591 R N 0.000 120.508 120.500 0.013 0.000 2.786 591 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 591 R CA 0.000 56.111 56.100 0.019 0.000 0.921 591 R CB 0.000 30.317 30.300 0.029 0.000 0.687 591 R HN 0.000 nan 8.270 nan 0.000 0.535